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Sample records for 2-6 compound materials

  1. (N2)6Ne7: A High Pressure van der Waals Insertion Compound

    NASA Astrophysics Data System (ADS)

    Plisson, Thomas; Weck, Gunnar; Loubeyre, Paul

    2014-07-01

    The binary phase diagram of N2-Ne mixtures has been measured at 296 K by visual observation and Raman spectroscopy. The topology of the phase diagram points to the existence of the stoichiometric compound (N2)6Ne7. Its structure has been solved by single-crystal synchrotron x-ray diffraction. The N2 molecules form a guest lattice that hosts the Ne atoms. This insertion compound can be viewed as a clathrate with the centers of the N2 molecules forming distorted dodecahedron cages, each enclosing 14 Ne atoms. Remarkably, the (N2)6Ne7 compound is somehow the first clathrate organized by the quadrupolar interaction.

  2. (N(2))(6)Ne(7): A high pressure van der Waals insertion compound.

    PubMed

    Plisson, Thomas; Weck, Gunnar; Loubeyre, Paul

    2014-07-11

    The binary phase diagram of N(2)-Ne mixtures has been measured at 296 K by visual observation and Raman spectroscopy. The topology of the phase diagram points to the existence of the stoichiometric compound N(2))(6)Ne(7). Its structure has been solved by single-crystal synchrotron x-ray diffraction. The N(2) molecules form a guest lattice that hosts the Ne atoms. This insertion compound can be viewed as a clathrate with the centers of the N(2) molecules forming distorted dodecahedron cages, each enclosing 14 Ne atoms. Remarkably, the N(2))(6)Ne(7) compound is somehow the first clathrate organized by the quadrupolar interaction.

  3. Aromatic fluorine compounds. X. The 2,3- and 2,6-difluoropyridines

    USGS Publications Warehouse

    Finger, G.C.; Starr, L.D.; Roe, A.; Link, W.J.

    1962-01-01

    The preparation of difluoropyridines by the Schiemann reaction was investigated. 2-Amino-6-fluoropyridine (IIIa), necessary for the synthesis of 2,6-difluoropyridine (IVa) by the Schiemann reaction, was conveniently prepared by the Curtius degradation of 6-fluoropicolinic hydrazide (IIa) and by the Hofmann reaction on 6-fluoropicolinamide (IId). Since an ??-fluorine on a pyridine nucleus is preferentially replaced by hydrazine when it is either adjacent to or opposite a carbomethoxy group, the hydrazides necessary for the synthesis of 3-amino-2- and 6-fluoropyridine could not be prepared. These amines were prepared from the appropriate 2-fluoropyridinecarboxamide by the Hofmann reaction. The preparation of difluoropyridines was successful with two of the aminofluoropyridines and led to the following new compounds: 2,3-difluoro(IVb) and 2,6-difluoropyridine (IVa).

  4. Role of 2',6'-dimethyl-l-tyrosine (Dmt) in some opioid lead compounds.

    PubMed

    Balboni, Gianfranco; Marzola, Erika; Sasaki, Yusuke; Ambo, Akihiro; Marczak, Ewa D; Lazarus, Lawrence H; Salvadori, Severo

    2010-08-15

    Here we evaluated how the interchange of the amino acids 2',6'-dimethyl-L-tyrosine (Dmt), 2',6'-difluoro-L-tyrosine (Dft), and tyrosine in position 1 can affect the pharmacological characterization of some reference opioid peptides and pseudopeptides. Generally, Dft and Tyr provide analogues with a similar pharmacological profile, despite different pK(a) values. Dmt/Tyr(Dft) replacement gives activity changes depending on the reference opioid in which the modification was made. Whereas, H-Dmt-Tic-Asp *-Bid is a potent and selective delta agonist (MVD, IC(50)=0.12nM); H-Dft-Tic-Asp *-Bid and H-Tyr-Tic-Asp *-Bid are potent and selective delta antagonists (pA(2)=8.95 and 8.85, respectively). When these amino acids are employed in the synthesis of deltorphin B and its Dmt(1) and Dft(1) analogues, the three compounds maintain a very similar delta agonism (MVD, IC(50) 0.32-0.53 nM) with a decrease in selectivity relative to the Dmt(1) analogue. In the less selective H-Dmt-Tic-Gly *-Bid the replacement of Dmt with Dft and Tyr retains the delta agonism but with a decrease in potency. Antagonists containing the Dmt-Tic pharmacophore do not support the exchange of Dmt with Dft or Tyr.

  5. Materials Data on Tl3Ir(NO2)6 (SG:225) by Materials Project

    DOE Data Explorer

    Kristin Persson

    2016-04-23

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

  6. Materials Data on Rb3Ir(NO2)6 (SG:225) by Materials Project

    DOE Data Explorer

    Kristin Persson

    2016-04-23

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

  7. Materials Data on K3Rh(NO2)6 (SG:225) by Materials Project

    SciTech Connect

    Kristin Persson

    2016-02-10

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

  8. Materials Data on Pr(MoO2)6 (SG:87) by Materials Project

    SciTech Connect

    Kristin Persson

    2016-04-22

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

  9. DFT studies on a high energy density cage compound 4-trinitroethyl-2,6,8,10,12-pentanitrohezaazaisowurtzitane.

    PubMed

    Zhang, Jian-ying; Du, Hong-chen; Wang, Fang; Gong, Xue-dong; Huang, Yin-sheng

    2011-06-23

    Polynitro cage compound 4-trinitroethyl-2,6,8,10,12-pentanitrohexaazaisowurtzitane has the same framework with but higher stability than CL-20 and is a potential new high energy density compound (HEDC). In this paper, the B3LYP/6-31G(d,p) method of density functional theory (DFT) has been used to study its heat of formation, IR spectrum, and thermodynamic properties. The stability of the compound was evaluated by the bond dissociation energies. The calculated results show that the first step of pyrolysis is the rupture of the N-NO(2) bond in the side chain and verify the experimental observation that the title compound has better stability than CL-20. The crystal structure obtained by molecular mechanics belongs to the P2(1)2(1)2(1) space group, with lattice parameters a = 12.59 Å, b = 10.52 Å, c = 12.89 Å, Z = 4, and ρ = 2.165 g·cm(-3). Both the detonation velocity of 9.767 km·s(-1) and the detonation pressure of 45.191 GPa estimated using the Kamlet-Jacobs equation are better than those of CL-20. Considering that this cage compound has a better detonation performance and stability than CL-20, it may be a superior HEDC.

  10. 2,6-Bis(2,6-diethylphenyliminomethyl)pyridine coordination compounds with cobalt(II), nickel(II), copper(II), and zinc(II): synthesis, spectroscopic characterization, X-ray study and in vitro cytotoxicity.

    PubMed

    Martinez-Bulit, Pablo; Garza-Ortíz, Ariadna; Mijangos, Edgar; Barrón-Sosa, Lidia; Sánchez-Bartéz, Francisco; Gracia-Mora, Isabel; Flores-Parra, Angelina; Contreras, Rosalinda; Reedijk, Jan; Barba-Behrens, Norah

    2015-01-01

    Coordination compounds with cobalt(II), nickel(II), copper(II) and zinc(II) and the ligand 2,6-bis(2,6-diethylphenyliminomethyl)pyridine (L) were synthesized and fully characterized by IR and UV-Vis-NIR spectroscopy, elemental analysis, magnetic susceptibility and X-ray diffraction for two representative cases. These novel compounds were designed to study their activity as anti-proliferative drugs against different human cancer cell lines. The tridentate ligand forms heptacoordinated compounds from nitrate metallic salts, where the nitrate acts in a chelating form to complete the seven coordination positions. In vitro cell growth inhibition was measured for Co(II), Cu(II) and Zn(II) complexes, as well as for the free ligand. Upon coordination, the IC50 value of the transition-metal compounds is improved compared to the free ligand. The copper(II) and zinc(II) compounds are the most promising candidates for further in vitro and in vivo studies. The activity against colon and prostate cell lines merits further research, in views of the limited therapeutic options for such cancer types.

  11. Aviation Machinist's Mate Phase II, 2-6. Military Curriculum Materials for Vocational and Technical Education.

    ERIC Educational Resources Information Center

    Ohio State Univ., Columbus. National Center for Research in Vocational Education.

    These teacher and student materials, the second section of a two phase secondary/postsecondary-level course on aviation machinists, make up one of a number of military-developed curriculum packages selected for adaptation to vocational instruction and curriculum development in a civilian setting. The purpose of the course is to train students to…

  12. Pentafluorosulfur Compounds for Naval Materials.

    DTIC Science & Technology

    1982-01-01

    Compounds The sulfamide , (t-BuNH) 2S02 , turned out to be a rich source of novel sulfur- nitrogen heterocycles. For example, treatment of (t-BuNH) 2 so2 with...planar and tetrahedral, and (b) the sulfamide adopts an anti(C2 ) conformation rather than the cis(Cs) conformation presumably due to minimization of

  13. Mammalian Toxicity of Munition Compounds. Phase II. Effects of Multiple Doses. Part III. 2,6-Dinitrotoluene

    DTIC Science & Technology

    1976-07-01

    decreased feed consumption and weight gain and increased SGPT in some rats. There were extramedullary hematopoiesis in the spleen and/or liver, bile duct...gross lesions. Weights of liver, spleen , kidneys, brain, adrenals, thyroid and gonads were recorded. Relative organ weights were calculated. Various... spleens of dogs given 2,6-DNT for 4 or 13 weeks were enlarged, and the testes of the dogs given 2,6-DNT for 13 weeks were decreased. Organ weights of

  14. Materials Data on NaLi2(RuO2)6 (SG:147) by Materials Project

    SciTech Connect

    Kristin Persson

    2016-07-23

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

  15. Materials Data on K2CuPb(NO2)6 (SG:196) by Materials Project

    SciTech Connect

    Kristin Persson

    2016-02-10

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

  16. Materials Data on K2SrCu(NO2)6 (SG:69) by Materials Project

    SciTech Connect

    Kristin Persson

    2014-11-02

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

  17. Materials Data on K2CaCu(NO2)6 (SG:69) by Materials Project

    SciTech Connect

    Kristin Persson

    2016-05-02

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

  18. Materials Data on K2SrNi(NO2)6 (SG:202) by Materials Project

    SciTech Connect

    Kristin Persson

    2014-11-02

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

  19. Materials Data on K2BaNi(NO2)6 (SG:8) by Materials Project

    SciTech Connect

    Kristin Persson

    2016-04-22

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

  20. Materials Data on K2BaCo(NO2)6 (SG:69) by Materials Project

    DOE Data Explorer

    Kristin Persson

    2016-04-22

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

  1. Materials Data on Rb2CoPb(NO2)6 (SG:202) by Materials Project

    SciTech Connect

    Kristin Persson

    2016-04-22

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

  2. Materials Data on Rb2CuPb(NO2)6 (SG:202) by Materials Project

    SciTech Connect

    Kristin Persson

    2016-04-23

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

  3. Materials Data on K2CoPb(NO2)6 (SG:202) by Materials Project

    SciTech Connect

    Kristin Persson

    2016-04-22

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

  4. Materials Data on Ca2CuH6(CO2)6 (SG:15) by Materials Project

    SciTech Connect

    Kristin Persson

    2016-07-14

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

  5. Materials Data on Na3MoH6(CO2)6 (SG:56) by Materials Project

    DOE Data Explorer

    Kristin Persson

    2014-07-09

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

  6. Materials Data on CdH24C4(BrN2)6 (SG:14) by Materials Project

    SciTech Connect

    Kristin Persson

    2016-04-22

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

  7. Materials Data on CdH20C2S2(NO2)6 (SG:2) by Materials Project

    SciTech Connect

    Kristin Persson

    2016-07-29

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

  8. Applied research on 2-6 compound materials for heterojunction solar cells

    NASA Technical Reports Server (NTRS)

    Bube, R. H.

    1975-01-01

    Several II-VI heterojunctions show promise for photovoltaic conversion of solar energy. The three of greatest interest are p-CdTe/n-CdS, p-CdTe/n-ZnSe, and p-ZnTe/n-CdSe. Several p-CdTe/n-CdS heterojunction cells have been prepared by close spaced transport deposition of p-CdTe on single crystal n-CdS, and by two source vacuum evaporation of n-CdS on single crystal p-CdTe. Both types of cells, in an experimental stage, are quite comparable, exhibiting values of quantum efficiency between 0.5 and 0.9, open circuit voltages between 0.50 and 0.66 V, fill factors between 0.4 and 0.6, and solar efficiencies up to 4 percent. Cells of p-ZnTe/n-CdSe have also been made by close spaced vapor transport deposition of n-CdSe on single crystal p-ZnTe.

  9. Chemistry and photochemistry of 2,6-bis(2-hydroxybenzilidene)cyclohexanone. An example of a compound following the anthocyanins network of chemical reactions.

    PubMed

    Moro, Artur J; Pana, Ana-Maria; Cseh, Liliana; Costisor, Otilia; Parola, Jorge; Cunha-Silva, L; Puttreddy, Rakesh; Rissanen, Kari; Pina, Fernando

    2014-08-14

    The kinetics and thermodynamics of the 2,6-bis(2-hydroxybenzilidene)cyclohexanone chemical reactions network was studied at different pH values using NMR, UV-vis, continuous irradiation, and flash photolysis. The chemical behavior of the system partially resembles anthocyanins and their analogue compounds. 2,6-Bis(2-hydroxybenzilidene)cyclohexanone exhibits a slow color change from yellow to red styrylflavylium under extreme acidic conditions. The rate constant for this process (5 × 10(-5) s(-1)) is pH independent and controlled by the cis-trans isomerization barrier. However, the interesting feature is the appearance of the colorless compound, 7,8-dihydro-6H-chromeno[3,2-d]xanthene, isolated from solutions of acid to neutral range, characterized by (1)H NMR and single crystal X-ray diffraction. Light absorption by 2,6-bis(2-hydroxybenzilidene)cyclohexanone solutions immediately after preparation exclusively results in cis-isomer as photoproduct, which via hemiketal formation yields (i) red styrylflavylium by dehydration under extremely acidic solutions (pH < 1) and (ii) colorless 7,8-dihydro-6H-chromeno[3,2-d]xanthene by cyclization in solutions of acid to neutral range.

  10. Polymeric Quaternary Ammonium Compounds: Versatile Antimicrobial Materials.

    PubMed

    Zubris, Deanna L; Minbiole, Kevin P C; Wuest, William M

    2017-01-01

    Polymeric Quaternary Ammonium Compounds (polyQACs) comprise a broad class of materials with applications in medical implants, food processing, and surface sanitizing, amongst many others. These polymeric substances are especially promising due to their potent antibacterial activity and limited hemolytic toxicity. In particular, many polyQACs have superior therapeutic indices and a lower likelihood of developing antibacterial resistance in comparison to their monomers, making them ideal materials for wound dressings, catheters, and other biomedical applications. This review outlines the history and development, previous successes, current state of the research, and future directions of polyQACs in society.

  11. Sarcoplasmic reticulum calcium ATPase is inhibited by organic vanadium coordination compounds: pyridine-2,6-dicarboxylatodioxovanadium(V), BMOV, and an amavadine analogue.

    PubMed

    Aureliano, Manuel; Henao, Fernando; Tiago, Teresa; Duarte, Rui O; Moura, J J G; Baruah, Bharat; Crans, Debbie C

    2008-07-07

    The general affinity of the sarcoplasmic reticulum (SR) Ca (2+)-ATPase was examined for three different classes of vanadium coordination complexes including a vanadium(V) compound, pyridine-2,6-dicarboxylatodioxovanadium(V) (PDC-V(V)), and two vanadium(IV) compounds, bis(maltolato)oxovanadium(IV) (BMOV), and an analogue of amavadine, bis( N-hydroxylamidoiminodiacetato)vanadium(IV) (HAIDA-V(IV)). The ability of vanadate to act either as a phosphate analogue or as a transition-state analogue with enzymes' catalysis phosphoryl group transfer suggests that vanadium coordination compounds may reveal mechanistic preferences in these classes of enzymes. Two of these compounds investigated, PDC-V(V) and BMOV, were hydrolytically and oxidatively reactive at neutral pH, and one, HAIDA-V(IV), does not hydrolyze, oxidize, or otherwise decompose to a measurable extent during the enzyme assay. The SR Ca (2+)-ATPase was inhibited by all three of these complexes. The relative order of inhibition was PDC-V(V) > BMOV > vanadate > HAIDA-V(IV), and the IC 50 values were 25, 40, 80, and 325 microM, respectively. Because the observed inhibition is more potent for PDC-V(V) and BMOV than that of oxovanadates, the inhibition cannot be explained by oxovanadate formation during enzyme assays. Furthermore, the hydrolytically and redox stable amavadine analogue HAIDA-V(IV) inhibited the Ca (2+)-ATPase less than oxovanadates. To gauge the importance of the lipid environment, studies of oxidized BMOV in microemulsions were performed and showed that this system remained in the aqueous pool even though PDC-V(V) is able to penetrate lipid interfaces. These findings suggest that the hydrolytic properties of these complexes may be important in the inhibition of the calcium pump. Our results show that two simple coordination complexes with known insulin enhancing effects can invoke a response in calcium homeostasis and the regulation of muscle contraction through the SR Ca (2+)-ATPase.

  12. Synthesis and structural characterization of La xSr 1-xMnO 2.6+δ (0.1< x<0.4) compounds displaying compressed octahedral coordination of Mn (4-5 x)+

    NASA Astrophysics Data System (ADS)

    Suescun, Leopoldo; Dabrowski, Bogdan; Remsen, Steven; Mais, James

    2009-01-01

    La xSr 1-xMnO 2.6+δ ( x=0.1-0.4) compounds have been obtained by low-temperature annealing of stoichiometric materials in hydrogen. La 0.1Sr 0.9MnO 2.6+δ ( δ=0.15) and La 0.3Sr 0.7MnO 2.6, tetragonal ( P4/ m), and La 0.2Sr 0.8MnO 2.6, pseudo-tetragonal monoclinic ( P2/ m), structures are isostructural with oxygen-vacancy-ordered Sr 5Mn 5O 13 ( a=b≈√{5}a, c≈ aP). La 0.4Sr 0.6MnO 2.6 shows cubic perovskite structure with disordered oxygen vacancies. In the vacancy-ordered (La xSr 1-x) 5Mn 5O 13 phases four out of five Mn cations are Mn 3+ and show a typical Jahn-Teller elongated pyramidal coordination while the fifth one Mn (4-5 x)+ , in octahedral environment, shows decreasing formal charge from Mn 4+ ( x=0) to Mn 2.5+x=0.3. This unusual selective doping of the octahedral site produces structural strain due to increasing size of the Mn (4-5 x)+ and, in the case of (La 0.2Sr 0.8) 5Mn 5O 13, the unusual compressed octahedral arrangement of oxygen atoms around it. The coordination geometry implies that either the d orbital is occupied, which would be a rare example of inverted occupancy of e g orbitals in manganites, or that disordered Mn 3+ apically elongated MnO 6 octahedra are present with normal electronic configuration dt3dx2-y20dz21, and the observed bond distances are the average of the long and intermediate in-plane Mn-O bonds. Several structural features favor the second case.

  13. Pyridine-2,6-bis(monothiocarboxylic) acid and 2-aminopyridine as building blocks of a novel proton transfer compound: Solution and X-ray crystal structural studies

    NASA Astrophysics Data System (ADS)

    Moghimi, A.; Moosavi, S. M.; Kordestani, D.; Maddah, B.; Shamsipur, M.; Aghabozorg, H.; Ramezanipour, F.; Kickelbick, G.

    2007-02-01

    The synthesis of a novel proton transfer compound (2-apyH)(pdtcH), L, derived from pyridine-2,6-bis(monothiocarboxylic) acid, (pdtcH 2), is reported. This compound was prepared from the reaction between pdtcH 2, and 2-aminopyridine, (2-apy), in water as solvent. The characterization was performed using 1H and 13C solution NMR and single crystal X-ray diffraction analysis. Crystal structure analysis reveals that intra- and intermolecular proton transfer from the diacid pdtcH 2 to the base 2-apy results in the formation of a supramolecular network, which is self-assembled via non-covalent interactions. The monocationic (2-apyH) + and monoanionic (pdtcH) - building blocks are connected through H-bonding, π-π interactions and ion-pairing simultaneously as shown in the X-ray crystal structure. The monoanionic fragments are located almost parallel to each other and the cationic species have also situations nearly parallel to each other, positioning almost perpendicular to anions. The aqueous solution studies were accomplished by spectrophotometric and potentiometric pH titrations. The most abundant proton transfer species present at pH < 6 is (2-apyH)(pdtcH), in support of association between (2-apyH) + and (pdtcH) - in L, being similar to that observed by NMR spectroscopy and X-ray crystal structure analysis.

  14. Structural and theoretical characterization of a new twisted 4'-substituted terpyridine compound: 4'-(isoquinolin-4-yl)-2,2':6',2''-terpyridine.

    PubMed

    Granifo, Juan; Arévalo, Beatriz; Gaviño, Rubén; Suárez, Sebastián; Baggio, Ricardo

    2016-12-01

    4'-Substituted derivatives of 2,2':6',2''-terpyridine with N-containing heteroaromatic substituents, such as pyridyl groups, might be able to coordinate metal centres through the extra N-donor atom, in addition to the chelating terpyridine N atoms. The incorporation of these peripheral N-donor sites would also allow for the diversification of the types of noncovalent interactions present, such as hydrogen bonding and π-π stacking. The title compound, C24H16N4, consists of a 2,2':6',2''-terpyridine nucleus (tpy), with a pendant isoquinoline group (isq) bound at the central pyridine (py) ring. The tpy nucleus deviates slightly from planarity, with interplanar angles between the lateral and central py rings in the range 2.24 (7)-7.90 (7)°, while the isq group is rotated significantly [by 46.57 (6)°] out of this planar scheme, associated with a short Htpy...Hisq contact of 2.32 Å. There are no strong noncovalent interactions in the structure, the main ones being of the π-π and C-H...π types, giving rise to columnar arrays along [001], further linked by C-H...N hydrogen bonds into a three-dimensional supramolecular structure. An Atoms In Molecules (AIM) analysis of the noncovalent interactions provided illuminating results, and while confirming the bonding character for all those interactions unquestionable from a geometrical point of view, it also provided answers for some cases where geometric parameters are not informative, in particular, the short Htpy...Hisq contact of 2.32 Å to which AIM ascribed an attractive character.

  15. 4-acetamido-2,2,6,6-tetramethylpiperidine-1-oxyl as a model organic redox active compound for nonaqueous flow batteries

    NASA Astrophysics Data System (ADS)

    Milshtein, Jarrod D.; Barton, John L.; Darling, Robert M.; Brushett, Fikile R.

    2016-09-01

    Nonaqueous redox flow batteries (NAqRFBs) that utilize redox active organic molecules are an emerging energy storage concept with the possibility of meeting grid storage requirements. Sporadic and uneven advances in molecular discovery and development, however, have stymied efforts to quantify the performance characteristics of nonaqueous redox electrolytes and flow cells. A need exists for archetypal redox couples, with well-defined electrochemical properties, high solubility in relevant electrolytes, and broad availability, to serve as probe molecules. This work investigates the 4-acetamido-2,2,6,6-tetramethylpiperidine-1-oxyl (AcNH-TEMPO) redox pair for such an application. We report the physicochemical and electrochemical properties of the reduced and oxidized compounds at dilute concentrations for electroanalysis, as well as moderate-to-high concentrations for RFB applications. Changes in conductivity, viscosity, and UV-vis absorbance as a function of state-of-charge are quantified. Cyclic voltammetry investigates the redox potential, reversibility, and diffusion coefficients of dilute solutions, while symmetric flow cell cycling determines the stability of the AcNH-TEMPO redox pair over long experiment times. Finally, single electrolyte flow cell studies demonstrate the utility of this redox couple as a platform chemistry for benchmarking NAqRFB performance.

  16. 2,6-Dimethyl-9-methoxy-4H-pyrrolo[3,2,1-ij]quinolin-4-one, a new compound with unusual photosensitizing properties.

    PubMed

    Baccichetti, F; Carlassare, F; Marzano, C; Guiotto, A; Rodighiero, P; Chilin, A; Bordin, F

    1994-07-01

    Some photobiological properties of 2,6-dimethyl-9-methoxy-4H-pyrrolo[3,2,1-ij]quinolin-4-one (PQ) have been studied in comparison with 8-methoxypsoralen (8-MOP). In Ehrlich cells, PQ induced a moderate inhibition in DNA and RNA syntheses in the dark, which appeared to be more pronounced upon UVA irradiation. In contrast to 8-MOP, in the presence of UVA, PQ also affected protein synthesis. Likewise marked antiproliferative effects were also observed in the study of the clonal growth of CHO cells cultivated in vitro. Using alkaline elution and CHO cells, a moderate formation of single-strand breaks (SSBs) and of DNA-protein cross-links (DPCs) was observed by incubation in the dark; upon UVA irradiation the amount of both lesions increased greatly, whereas no inter-strand cross-links (ISCs) were formed. As expected, 8-MOP did not damage DNA in the dark, but induced SSBs, ISCs and DPCs in the presence of UVA. The induction of SSBs by both compounds seems to be directly related to a photochemical event rather than to incisions during DNA repair. As the induction of ISCs, and also the formation of DPCs by 8-MOP and UVA, appears to be based on a two-step reaction involving photo-bound 8-MOP-DNA moieties. In contrast, the formation of DPCs by PQ and UVA seems to involve photosensitization by free PQ molecules connected with SSB and DPC formation rather than with a DNA photo-binding activity. The PQ activity observed in the dark could probably be ascribed to a moderate inhibition of topoisomerases.

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

    SciTech Connect

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

    2014-11-01

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

  18. Synthesis and characterizations of anion exchange organic-inorganic hybrid materials based on poly(2,6-dimethyl-1,4-phenylene oxide) (PPO)

    SciTech Connect

    Zhang Shaoling; Wu Cuiming; Xu Tongwen . E-mail: twxu@ustc.edu.cn; Gong Ming; Xu Xiaolong

    2005-07-15

    A series of poly(2,6-dimethyl-1,4-phenylene oxide) (PPO)-based organic-inorganic hybrid materials for anion exchange were prepared through sol-gel process of polymer precursors PPO-Si(OCH{sub 3}){sub 3}. PPO-Si(OCH{sub 3}){sub 3} were obtained from the reaction of bromomethylated PPO with 3-aminopropyl-trimethoxysilane (A1110). These polymer precursors then underwent hydrolysis and condensation with additional A1110 to generate hybrid materials. The reaction to produce polymer precursors was identified by FTIR; while FTIR, TGA, XRD, SEM, as well as conventional ion exchange capacity (IEC) measurements were conducted for the structures and properties of the prepared hybrids. TGA results show that this series of hybrid materials possess high thermal stability; XRD and SEM indicate that the prepared hybrid materials are amorphous and the inorganic and organic contents show good compatibility if the ratio between them is proper. The IEC values of the hybrid materials due to the amine groups range from 1.13 mmol/gBPPO (material i) to 4.80 mmol/gBPPO (material iv)

  19. Methods of producing compounds from plant materials

    SciTech Connect

    Werpy, Todd A.; Schmidt, Andrew J.; Frye, Jr., John G.; Zacher, Alan H. , Franz; James A. , Alnajjar; Mikhail S. , Neuenschwander; Gary G. , Alderson; Eric V. , Orth; Rick J. , Abbas; Charles A. , Beery; Kyle E. , Rammelsberg; Anne M. , Kim; Catherine J.

    2010-01-26

    The invention includes methods of processing plant material by adding water to form a mixture, heating the mixture, and separating a liquid component from a solid-comprising component. At least one of the liquid component and the solid-comprising component undergoes additional processing. Processing of the solid-comprising component produces oils, and processing of the liquid component produces one or more of glycerol, ethylene glycol, lactic acid and propylene glycol. The invention includes a process of forming glycerol, ethylene glycol, lactic acid and propylene glycol from plant matter by adding water, heating and filtering the plant matter. The filtrate containing starch, starch fragments, hemicellulose and fragments of hemicellulose is treated to form linear poly-alcohols which are then cleaved to produce one or more of glycerol, ethylene glycol, lactic acid and propylene glycol. The invention also includes a method of producing free and/or complexed sterols and stanols from plant material.

  20. Methods of producing compounds from plant material

    DOEpatents

    Werpy, Todd A.; Schmidt, Andrew J.; Frye, Jr., John G.; Zacher, Alan H.; Franz, James A.; Alnajjar, Mikhail S.; Neuenschwander, Gary G.; Alderson, Eric V.; Orth, Rick J.; Abbas, Charles A.; Beery, Kyle E.; Rammelsberg, Anne M.; Kim, Catherine J.

    2006-01-03

    The invention includes methods of processing plant material by adding water to form a mixture, heating the mixture, and separating a liquid component from a solid-comprising component. At least one of the liquid component and the solid-comprising component undergoes additional processing. Processing of the solid-comprising component produces oils, and processing of the liquid component produces one or more of glycerol, ethylene glycol, lactic acid and propylene glycol. The invention includes a process of forming glycerol, ethylene glycol, lactic acid and propylene glycol from plant matter by adding water, heating and filtering the plant matter. The filtrate containing starch, starch fragments, hemicellulose and fragments of hemicellulose is treated to form linear poly-alcohols which are then cleaved to produce one or more of glycerol, ethylene glycol, lactic acid and propylene glycol. The invention also includes a method of producing free and/or complexed sterols and stanols from plant material.

  1. Chromium (V) compounds as cathode material in electrochemical power sources

    DOEpatents

    Delnick, Frank M.; Guidotti, Ronald A.; McCarthy, David K.

    1985-01-01

    A cathode for use in a thermal battery, comprising a chromium (V) compound. The preferred materials for this use are Ca.sub.5 (CrO.sub.4).sub.3 Cl, Ca.sub.5 (CrO.sub.4).sub.3 OH, and Cr.sub.2 O.sub.5. The chromium (V) compound can be employed as a cathode material in ambient temperature batteries when blended with a suitably conductive filler, preferably carbon black.

  2. Chromium (V) compounds as cathode material in electrochemical power sources

    DOEpatents

    Delnick, F.M.; Guidotti, R.A.; McCarthy, D.K.

    A cathode for use in a thermal battery, comprising a chromium (V) compound. The preferred materials for this use are Ca/sub 5/(CrO/sub 4/)/sub 3/Cl, Ca/sub 5/(CrO/sub 4/)OH, and Cr/sub 2/O/sub 5/. The chromium (V) compound can be employed as a cathode material in ambient temperature batteries when blended with a suitably conductive filler, preferably carbon black.

  3. Crystal structure, spectroscopic and theoretical studies on two Schiff base compounds of 2,6-dichlorobenzylidene-2,4-dichloroaniline and 2,4-dichlorobenzylidene-2,4-dichloroaniline.

    PubMed

    Soltani, Alireza; Ghari, Fereshteh; Khalaji, Aliakbar Dehno; Lemeski, E Tazikeh; Fejfarova, Karla; Dusek, Michal; Shikhi, Masoomeh

    2015-03-15

    The crystal structures of two Schiff base compounds, 2,6-dichlorobenzylidene-2,4-dichloroaniline (1) and 2,4-dichlorobenzylidene-2,4-dichloroaniline (2) have been determined from single-crystal X-ray diffraction and characterized by FT-IR and (1)H NMR spectroscopy. The electronic structures of compounds 1 and 2 in the gas phase were computed by the density functional theory (DFT) method. The obtained theoretical results were supported by the crystallographic data. In addition, theoretical configurations of the title compounds were relaxed and studied in terms of the combined analysis of HOMO-LUMO energy gap, total density of states (DOS), molecular electrostatic potential (MEP), NMR spectra and harmonic vibrational frequencies.

  4. Crystal structure, spectroscopic and theoretical studies on two Schiff base compounds of 2,6-dichlorobenzylidene-2,4-dichloroaniline and 2,4-dichlorobenzylidene-2,4-dichloroaniline

    NASA Astrophysics Data System (ADS)

    Soltani, Alireza; Ghari, Fereshteh; Khalaji, Aliakbar Dehno; Tazikeh Lemeski, E.; Fejfarova, Karla; Dusek, Michal; Shikhi, Masoomeh

    2015-03-01

    The crystal structures of two Schiff base compounds, 2,6-dichlorobenzylidene-2,4-dichloroaniline (1) and 2,4-dichlorobenzylidene-2,4-dichloroaniline (2) have been determined from single-crystal X-ray diffraction and characterized by FT-IR and 1H NMR spectroscopy. The electronic structures of compounds 1 and 2 in the gas phase were computed by the density functional theory (DFT) method. The obtained theoretical results were supported by the crystallographic data. In addition, theoretical configurations of the title compounds were relaxed and studied in terms of the combined analysis of HOMO-LUMO energy gap, total density of states (DOS), molecular electrostatic potential (MEP), NMR spectra and harmonic vibrational frequencies.

  5. Development of novel antibiofouling materials from natural phenol compounds

    NASA Astrophysics Data System (ADS)

    Chelikani, Rahul; Kim, Dong Shik

    2007-03-01

    Biofilms consist of a gelatinous matrix formed on a solid surface by microbial organisms.Biofilm is caused due to the adhesion of microbes to solid surfaces with production of extracellular polymers and the process of the biofilm formation is reffered to as biofouling.Biofouling causes serious problems in chemical, medical and pharmaceutical industries.Although there have been some antibiofouling materials developed over the years,no plausible results have been found yet.Natural polyphenolic compounds like flavanoids,cathechins have strong antioxidant and antimicrobial properties.Recently,apocynin,a phenol derivative,was polymerized to form oligomers,which can regulate intracellular pathways in cancer cells preventing cell proliferation and migration.These natural phenolic compounds have never been applied to solid surfaces to prevent biofouling.It is thought that probably because of the difficulty to crosslink them to form a stable coating.In this study,some novel polyphenolic compounds synthesized using enzymatic technique from cashew nut shell liquid,a cheap and renewable byproduct of the cashew industry are used as coating materials to prevent biofouling.The interaction of these materials with microbes preventing fouling on surfaces and the chemico-physical properties of the materials causing the antibiofouling effect will be discussed.It is critical to understand the antibiofouling mechanism of these materials for better design and application in various fields.

  6. Development of New Cryocooler Regenerator Materials-Ductile Intermetallic Compounds

    SciTech Connect

    K.A. Gschneidner; A.O. Pecharsky; V.K. Pecharsky

    2004-09-30

    The volumetric heat capacities of a number of binary and ternary Er- and Tm-based intermetallic compounds, which exhibited substantial ductilities, were measured from {approx}3 to {approx}350 K. They have the RM stoichiometry (where R = Er or Tm, and M is a main group or transition metal) and crystallize in the CsCl-type structure. The heat capacities of the Tm-based compounds are in general larger than the corresponding Er-based materials. Many of them have heat capacities which are significantly larger than those of the low temperature (<15 K) prototype cryocooler regenerator materials HoCu{sub 2}, Er{sub 3}Ni and ErNi. Utilization of the new materials as regenerators in the various cryocoolers should improve the performance of these refrigeration units for cooling below 15 K.

  7. Theoretical investigation of a novel high density cage compound 4,8,11,14,15-pentanitro-2,6,9,13-tetraoxa-4,8,11,14,15-pentaazaheptacyclo[5.5.1.1(3,11).1(5,9)] pentadecane.

    PubMed

    Lin, He; Zhu, Shun-guan; Zhang, Lin; Peng, Xin-hua; Chen, Peng-yuan; Li, Hong-zhen

    2013-03-01

    A novel polynitro cage compound 4,8,11,14,15-pentanitro-2,6,9,13-tetraoxa-4,8,11,14,15-pentaazaheptacyclo [5.5.1.1(3,11).1(5,9)]pentadecane(PNTOPAHP) has been designed and investigated at the DFT-B3LYP/6-31(d) level. Properties, such as electronic structure, IR spectrum, heat of formation, thermodynamic properties and crystal structure have been predicted. This compound is most likely to crystallize in C2/c space group, and the corresponding cell parameters are Z = 8, a = 29.78 Å, b = 6.42 Å, c = 32.69 Å, α = 90.00°, β = 151.05°, γ = 90.00° and ρ = 1.94 g/cm(3). In addition, the detonation velocity and pressure have also been calculated by the empirical Kamlet-Jacobs equation. As a result, the detonation velocity and pressure of this compound are 9.82 km/s, 44.67 GPa, respectively, a little higher than those of 4,10-dinitro-2,6,8,12-tetraoxa-4,10-diazaisowurtzitane(TEX, 9.28 km/s, 40.72 GPa). This compound has a comparable chemical stability to TEX, based on the N-NO(2) trigger bond length analysis. The bond dissociation energy ranges from 153.09 kJ mol(-1) to 186.04 kJ mol(-1), which indicates that this compound meets the thermal stability requirement as an exploitable HEDM.

  8. Innovations in thermoelectric materials research: Compound agglomeration, testing and preselection

    NASA Astrophysics Data System (ADS)

    Lopez de Cardenas, Hugo Francisco Lopez

    Thermoelectric materials have the capacity to convert a temperature differential into electrical power and vice versa. They will represent the next revolution in alternative energies once their efficiencies are enhanced so they can complement other forms of green energies that depend on sources other than a temperature differential. Progress in materials science depends on the ability to discover new materials to eventually understand them and to finally improve their properties. The work presented here is aimed at dynamizing the screening of materials of thermoelectric interest. The results of this project will enable: theoretical preselection of thermoelectric compounds based on their bandgap and a rapid agglomeration method that does not require melting or sintering. A special interest will be given to Iodine-doped TiSe2 that generated extraordinary results and a new set of equations are proposed to accurately describe the dependence of the power factor and the figure of merit on the intrinsic properties of the materials.

  9. 1 CFR 2.6 - Unrestricted use.

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... 1 General Provisions 1 2011-01-01 2011-01-01 false Unrestricted use. 2.6 Section 2.6 General Provisions ADMINISTRATIVE COMMITTEE OF THE FEDERAL REGISTER GENERAL GENERAL INFORMATION § 2.6 Unrestricted use. Any person may reproduce or republish, without restriction, any material appearing in any...

  10. 1 CFR 2.6 - Unrestricted use.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... 1 General Provisions 1 2010-01-01 2010-01-01 false Unrestricted use. 2.6 Section 2.6 General Provisions ADMINISTRATIVE COMMITTEE OF THE FEDERAL REGISTER GENERAL GENERAL INFORMATION § 2.6 Unrestricted use. Any person may reproduce or republish, without restriction, any material appearing in any...

  11. The ``Missing Compounds'' affair in functionality-driven material discovery

    NASA Astrophysics Data System (ADS)

    Zunger, Alex

    2014-03-01

    In the paradigm of ``data-driven discovery,'' underlying one of the leading streams of the Material Genome Initiative (MGI), one attempts to compute high-throughput style as many of the properties of as many of the N (about 10**5- 10**6) compounds listed in databases of previously known compounds. One then inspects the ensuing Big Data, searching for useful trends. The alternative and complimentary paradigm of ``functionality-directed search and optimization'' used here, searches instead for the n much smaller than N configurations and compositions that have the desired value of the target functionality. Examples include the use of genetic and other search methods that optimize the structure or identity of atoms on lattice sites, using atomistic electronic structure (such as first-principles) approaches in search of a given electronic property. This addresses a few of the bottlenecks that have faced the alternative, data-driven/high throughput/Big Data philosophy: (i) When the configuration space is theoretically of infinite size, building a complete data base as in data-driven discovery is impossible, yet searching for the optimum functionality, is still a well-posed problem. (ii) The configuration space that we explore might include artificially grown, kinetically stabilized systems (such as 2D layer stacks; superlattices; colloidal nanostructures; Fullerenes) that are not listed in compound databases (used by data-driven approaches), (iii) a large fraction of chemically plausible compounds have not been experimentally synthesized, so in the data-driven approach these are often skipped. In our approach we search explicitly for such ``Missing Compounds''. It is likely that many interesting material properties will be found in cases (i)-(iii) that elude high throughput searches based on databases encapsulating existing knowledge. I will illustrate (a) Functionality-driven discovery of topological insulators and valley-split quantum-computer semiconductors, as well

  12. 2,6-Dimethylphenol

    Integrated Risk Information System (IRIS)

    2,6 - Dimethylphenol ; CASRN 576 - 26 - 1 Human health assessment information on a chemical substance is included in the IRIS database only after a comprehensive review of toxicity data , as outlined in the IRIS assessment development process . Sections I ( Health Hazard Assessments for Noncarcinoge

  13. New approach to design of ceramic/polymer material compounds

    NASA Astrophysics Data System (ADS)

    Todt, A.; Nestler, D.; Trautmann, M.; Wagner, G.

    2016-03-01

    The damage tolerance of carbon fibre-reinforced ceramic-matrix composite materials depends on their porosity and can be rather significant. Complex structures are difficult to produce. The integration of simple geometric structures of ceramic-matrix composite materials in complex polymer-based hybrid structures is a possible approach of realising those structures. These hybrid material compounds, produced in a cost-efficient way, combine the different advantages of the individual components in one hybrid material compound. In addition the individual parts can be designed to fit a specific application and the resulting forces. All these different advantages result in a significant reduction of not only the production costs and the production time, but also opens up new areas of application, such as the large-scale production of wear-resistant and chemically inert, energy dampening components for reactors or in areas of medicine. The low wettability of the ceramic component however is a disadvantage of this approach. During the course of this contribution, different C/C composite materials with a specific porosity were produced, while adjusting the resin/hardening agent-ratio, as well as the processing parameters. After the production, different penetration tests were conducted with a polymer component. The final part of the article is comprised of the microstructural analysis and the explanation of the mechanical relationships.

  14. Fabrication of compound nonwoven materials for soft body armor.

    PubMed

    Lin, Chia-Chang; Lin, Jia-Horng; Chang, Chun-Cheng

    2011-09-01

    The primary objective of body armor research is the development of low-cost, lightweight, wearable garments that effectively resist ballistic impact. This study introduces a material intended to reduce nonpenetration trauma by absorbing energy from ballistic impacts. Layers of web were made by low-melting point polyester (LMPET) on unaligned fibers of high-strength polyamide 6 (HSPA6). A compound nonwoven fabric was made by laying high-strength Vectran filaments between two layers of HSPA6-LMPET web. The new fabric underwent needle punching and thermal bonding to form a composite sandwich structure. The new fabric was subjected to a falling weight impact test and a ballistic impact test. The results indicated that the material with the new design reduced maximum indentation depth by 8%. Furthermore, soft body armor made from the material with the new design would cost less to produce and would weigh 22.5% less than conventional soft body armor.

  15. Thermoelectric materials ternary penta telluride and selenide compounds

    DOEpatents

    Sharp, Jeffrey W.

    2001-01-01

    Ternary tellurium compounds and ternary selenium compounds may be used in fabricating thermoelectric devices with a thermoelectric figure of merit (ZT) of 1.5 or greater. Examples of such compounds include Tl.sub.2 SnTe.sub.5, Tl.sub.2 GeTe.sub.5, K.sub.2 SnTe.sub.5 and Rb.sub.2 SnTe.sub.5. These compounds have similar types of crystal lattice structures which include a first substructure with a (Sn, Ge) Te.sub.5 composition and a second substructure with chains of selected cation atoms. The second substructure includes selected cation atoms which interact with selected anion atoms to maintain a desired separation between the chains of the first substructure. The cation atoms which maintain the desired separation between the chains occupy relatively large electropositive sites in the resulting crystal lattice structure which results in a relatively low value for the lattice component of thermal conductivity (.kappa..sub.g). The first substructure of anion chains indicates significant anisotropy in the thermoelectric characteristics of the resulting semiconductor materials.

  16. Thermoelectric materials: ternary penta telluride and selenide compounds

    DOEpatents

    Sharp, Jeffrey W.

    2002-06-04

    Ternary tellurium compounds and ternary selenium compounds may be used in fabricating thermoelectric devices with a thermoelectric figure of merit (ZT) of 1.5 or greater. Examples of such compounds include Tl.sub.2 SnTe.sub.5, Tl.sub.2 GeTe.sub.5, K.sub.2 SnTe.sub.5 and Rb.sub.2 SnTe.sub.5. These compounds have similar types of crystal lattice structures which include a first substructure with a (Sn, Ge) Te.sub.5 composition and a second substructure with chains of selected cation atoms. The second substructure includes selected cation atoms which interact with selected anion atoms to maintain a desired separation between the chains of the first substructure. The cation atoms which maintain the desired separation between the chains occupy relatively large electropositive sites in the resulting crystal lattice structure which results in a relatively low value for the lattice component of thermal conductivity (.kappa..sub.g). The first substructure of anion chains indicates significant anisotropy in the thermoelectric characteristics of the resulting semiconductor materials.

  17. Carbon-Rich Compounds: From Molecules to Materials

    NASA Astrophysics Data System (ADS)

    Haley, Michael; Tykwinski, Rik

    2006-01-01

    This is the only up-to-date book on the market to focus on the synthesis of these compounds in this particularly suitable way. A team of excellent international authors guarantees high-quality content, covering such topics as monodisperse carbon-rich oligomers, molecular electronic wires, polyaromatic hydrocarbons, nonconjugated small molecules, nanotubes, fullerenes, polyynes, macrocycles, dendrimers, phenylenes and diamondoid structures. The result is a must-have for everyone working in this expanding and interdisciplinary field, including organic and polymer chemists, materials scientists, and chemists working in industry.

  18. Organobismuth compounds with the pincer ligand 2,6-(Me2NCH2)2C6H3: monoorganobismuth(III) carbonate, sulfate, nitrate, and a diorganobismuthenium(III) salt.

    PubMed

    Breunig, Hans J; Nema, Mihai G; Silvestru, Cristian; Soran, Albert P; Varga, Richard A

    2010-12-14

    The reaction of RBiCl(2) (1) [R = 2,6-(Me(2)NCH(2))(2)C(6)H(3)] with Na(2)CO(3) or Ag(2)SO(4) (1 : 1 molar ratio) gave RBiCO(3) (2) and RBiSO(4) (3), respectively. RBi(NO(3))(2) (4) was obtained from RBiCl(2) and AgNO(3) (1 : 2 molar ratio). The ionic complex [R(2)Bi][W(CO)(5)Cl] (6) was obtained from R(2)BiCl (5) and W(CO)(5)(THF), following an unusual chlorine transfer from bismuth to tungsten. Compounds 2-4 are partially soluble in water. The molecular structures of 2·0.5CH(2)Cl(2), 3, 4·H(2)O and 6 were established by single-crystal X-ray diffraction. The carbonate 2 and the sulfate 3 exhibit a polymeric structure based on bridging oxo anions, while for the compound 4 dimer associations are formed, with both bridging and terminal nitrate anions. Dimer associations, based on weak Cl···H interactions between the cation and the anion, were found in the crystal of 6.

  19. Novel fluorinated compounds for releasing material in nanoimprint lithography

    NASA Astrophysics Data System (ADS)

    Yamashita, Tsuneo; Mitsuhashi, Hisashi; Morita, Masamichi

    2013-03-01

    In recent years, utilization and reduction of pattern size are following nanoimprint lithography (NIL) quickly. In nanoimprinting, since it is contact printing, a higher separation force might cause damages to the master and imprinting tool, degradation in pattern quality as well. There is a mold-release characteristic of a master and resin as one of the biggest subjects in utilization. Although Optool DSXTM (DAIKIN Ind. Ltd.) is an de facto standard as mold releasing reagent now, there is a problem in durability at UV-NIL. Then, we focused on the material which raises the mold-release characteristic of resist. The new fluorinated copolymers based on α-chloroacrylate and the low molecular weight perfluorocompounds, added to resist was developed. In this paper, we will report these synthesis method, specific properties such as static contact angle, releasing force and further fluorinated compounds were segregated resin surface.

  20. ICOM2012: 3rd International Conference on the Physics of Optical Materials and Devices (Belgrade, Serbia, 2-6 September 2012)

    NASA Astrophysics Data System (ADS)

    Dramićanin, Miroslav D.; Antić, Željka; Viana, Bruno

    2013-11-01

    The 3rd International Conference on the Physics of Optical Materials and Devices (ICOM2012) was held in Belgrade (Serbia) from 2 to 6 September 2012 (figure 1). The conference was organized by the Vinča Institute of Nuclear Sciences, University of Belgrade (Serbia) and the Laboratoire de Chimie de la Matière Condensée de Paris (France), and supported by the Ministry of Education, Science and Technological Development of the Republic of Serbia and Optical Society of America. ICOM2012 was a follow-up to the two previous, successful ICOM conferences held in Herceg Novi in 2006 and 2009. The conference aimed at providing a forum for scientists in optical materials to debate on: • Luminescent materials and nanomaterials • Hybrid optical materials (organic/inorganic) • Characterization techniques of optical materials • Luminescence mechanisms and energy transfers • Theory and modeling of optical processes • Ultrafast-laser processing of materials • Optical sensors • Medical imaging • Advanced optical materials in photovoltaics and biophotonics • Photothermal and photoacoustic spectroscopy and phenomena The conference stressed the value of a fundamental scientific understanding of optical materials. A particular accent was put on wide band-gap materials in crystalline, glass and nanocrystalline forms. The applications mainly involved lasers, scintillators and phosphors. Rare earth and transition metal ions introduced as dopants in various hosts were considered, and their impact on the optical properties were detailed in several presentations. This volume contains selected contributions of speakers and participants of the ICOM2012 conference. The conference provided a unique opportunity for about 200 scientists from 32 countries to discuss recent progress in the field of optical materials. During the three and half days, 21 invited talks and 52 contributed lectures were given, with a special event in memory of our dear colleague Professor Dr Tsoltan

  1. MATERIALS USED IN TEACHING AND EVALUATING THE CONCEPTS RELATED TO THE BIOLOGICAL CELL IN GRADES 2-6, PRACTICAL PAPER NO. 2.

    ERIC Educational Resources Information Center

    STAUSS, NYLES G.

    INCLUDED ARE MATERIALS FOR USE IN TEACHING AND EVALUATING 11 SELECTED CONCEPTS RELATED TO THE BIOLOGICAL CELL IN GRADES 2 TO 6. THE CONCEPTS WERE SELECTED AND THEIR ORDER DETERMINED THROUGH AN ANALYSIS OF ELEMENTARY TEXTBOOK SERIES, HIGH SCHOOL AND COLLEGE BIOLOGY TEXTS, CYTOLOGY TEXTS, AND INFORMATION GATHERED THROUGH A PILOT STUDY. THE MATERIALS…

  2. Surface passivation process of compound semiconductor material using UV photosulfidation

    DOEpatents

    Ashby, Carol I. H.

    1995-01-01

    A method for passivating compound semiconductor surfaces by photolytically disrupting molecular sulfur vapor with ultraviolet radiation to form reactive sulfur which then reacts with and passivates the surface of compound semiconductors.

  3. Contributive research in compound semiconductor material and related devices

    NASA Astrophysics Data System (ADS)

    Twist, James R.

    1988-05-01

    The objective of this program was to provide the Electronic Device Branch (AFWAL/AADR) with the support needed to perform state of the art electronic device research. In the process of managing and performing on the project, UES has provided a wide variety of scientific and engineering talent who worked in-house for the Avionics Laboratory. These personnel worked on many different types of research programs from gas phase microwave driven lasers, CVD and MOCVD of electronic materials to Electronic Device Technology for new devices. The fields of research included MBE and theoretical research in this novel growth technique. Much of the work was slanted towards the rapidly developing technology of GaAs and the general thrust of the research that these tasks started has remained constant. This work was started because the Avionics Laboratory saw a chance to advance the knowledge and level of the current device technology by working in the compounds semiconductor field. UES is pleased to have had the opportunity to perform on this program and is looking forward to future efforts with the Avionics Laboratory.

  4. Production integrated nondestructive testing of composite materials and material compounds – an overview

    NASA Astrophysics Data System (ADS)

    Straß, B.; Conrad, C.; Wolter, B.

    2017-03-01

    Composite materials and material compounds are of increasing importance, because of the steadily rising relevance of resource saving lightweight constructions. Quality assurance with appropriate Nondestructive Testing (NDT) methods is a key aspect for reliable and efficient production. Quality changes have to be detected already in the manufacturing flow in order to take adequate corrective actions. For materials and compounds the classical NDT methods for defectoscopy, like X-ray and Ultrasound (US) are still predominant. Nevertheless, meanwhile fast, contactless NDT methods, like air-borne ultrasound, dynamic thermography and special Eddy-Current techniques are available in order to detect cracks, voids, pores and delaminations but also for characterizing fiber content, distribution and alignment. In Metal-Matrix Composites US back-scattering can be used for this purpose. US run-time measurements allow the detection of thermal stresses at the metal-matrix interface. Another important area is the necessity for NDT in joining. To achieve an optimum material utilization and product safety as well as the best possible production efficiency, there is a need for NDT methods for in-line inspection of the joint quality while joining or immediately afterwards. For this purpose EMAT (Electromagnetic Acoustic Transducer) technique or Acoustic Emission testing can be used.

  5. Developing a hetero-alkali-metal chemistry of 2,2,6,6-tetramethylpiperidide (TMP): stoichiometric and structural diversity within a series of lithium/sodium, lithium/potassium and sodium/potassium TMP compounds.

    PubMed

    Armstrong, David R; Kennedy, Alan R; Mulvey, Robert E; Robertson, Stuart D

    2011-08-01

    Studied extensively in solution and in the solid state, Li(TMP) (TMP=2,2,6,6-tetramethylpiperidide) is an important utility reagent popular as a strongly basic, weakly nucleophilic tool for C-H metallation. Recently, there has been a surge in interest in mixed metal derivatives containing the bulky TMP anion. Herein, we start to develop hetero (alkali metal) TMP chemistry by reporting the N,N,N',N'-tetramethylethylenediamine (TMEDA)-hemisolvated sodium-lithium cycloheterodimer [(tmeda)Na(μ-tmp)(2) Li], and its TMEDA-free variant [{Na(μ-tmp)Li(μ-tmp)}(∞)], which provides a rare example of a crystallographically authenticated polymeric alkali metal amide. Experimental observations suggest that the former is a kinetic intermediate en route to the latter thermodynamic product. Furthermore, a third modification, the mixed potassium-lithium-rich cycloheterotrimer [(tmeda)K(μ-tmp)Li(μ-tmp)Li(μ-tmp)], has also been synthesised and crystallographically characterised. On moving to the bulkier tridentate donor N,N,N',N'',N''-pentamethyldiethylenediamine (PMDETA), the additional ligation forces the sodium-lithium and potassium-dilithium ring species to open giving the acyclic arc-shaped complexes [(pmdeta)Na(μ-tmp)Li(tmp)] and [(pmdeta)K(μ-tmp)Li(μ-tmp)Li(tmp)], respectively. Completing the series, the potassium-lithium and potassium-sodium derivatives [(pmdeta)K(μ-tmp)(2) M] (M=Li, Na) have also been isolated as closed structures with a distinctly asymmetric central MN(2) K ring. Collectively, these seven new bimetallic compounds display five distinct structural motifs, four of which have never hitherto been witnessed in TMP chemistry and three of which are unprecedented in the vast structural library of alkali metal amide chemistry.

  6. Boron cage compound materials and composites for shielding and absorbing neutrons

    DOEpatents

    Bowen, III, Daniel E; Eastwood, Eric A

    2014-03-04

    Boron cage compound-containing materials for shielding and absorbing neutrons. The materials include BCC-containing composites and compounds. BCC-containing compounds comprise a host polymer and a BCC attached thereto. BCC-containing composites comprise a mixture of a polymer matrix and a BCC filler. The BCC-containing materials can be used to form numerous articles of manufacture for shielding and absorbing neutrons.

  7. Preparation of high nitrogen compound and materials therefrom

    DOEpatents

    Huynh, My Hang V.; Hiskey, Michael A.

    2006-10-10

    The high-nitrogen compound of the formula ##STR00001## was prepared. Pyrolysis of the compound yields carbon nitrides C.sub.2N.sub.3 and C.sub.3N.sub.5. The carbon nitrides vary in their density, texture, and morphology.

  8. Mixed anion materials and compounds for novel proton conducting membranes

    DOEpatents

    Poling, Steven Andrew; Nelson, Carly R.; Martin, Steve W.

    2006-09-05

    The present invention provides new amorphous or partially crystalline mixed anion chalcogenide compounds for use in proton exchange membranes which are able to operate over a wide variety of temperature ranges, including in the intermediate temperature range of about 100 .degree. C. to 300.degree. C., and new uses for crystalline mixed anion chalcogenide compounds in such proton exchange membranes. In one embodiment, the proton conductivity of the compounds is between about 10.sup.-8 S/cm and 10.sup.-1 S/cm within a temperature range of between about -60 and 300.degree. C. and a relative humidity of less than about 12%..

  9. Reactions of nitroxides XIII: Synthesis of the Morita–Baylis–Hillman adducts bearing a nitroxyl moiety using 4-acryloyloxy-2,2,6,6-tetramethylpiperidine-1-oxyl as a starting compound, and DABCO and quinuclidine as catalysts

    PubMed Central

    2012-01-01

    Summary The Morita–Baylis–Hillman adducts bearing a nitroxyl moiety were synthesized from 4-acryloyloxy-2,2,6,6-tetramethylpiperidine-1-oxyl and aliphatic, aryl and heterocyclic aldehydes. PMID:23019486

  10. The Application of Magnesium(I) Compounds to Energy Storage Materials

    DTIC Science & Technology

    2011-07-18

    Analysis of Group 14 Element(I) Dimers: A Case Study of Magnesium(I) Compounds as Reducing Agents in Inorganic Synthesis, C. Jones, S.J. Bonyhady...Final Report The Application of Magnesium(I) Compounds to Energy Storage Materials Principal Investigator: Professor Cameron Jones School... Compounds to Energy Storage Materials 5a. CONTRACT NUMBER 5b. GRANT NUMBER 5c. PROGRAM ELEMENT NUMBER 6. AUTHOR(S) Cameron Jones 5d. PROJECT NUMBER 5e

  11. Compound

    NASA Astrophysics Data System (ADS)

    Suzumura, Akitoshi; Watanabe, Masaki; Nagasako, Naoyuki; Asahi, Ryoji

    2014-06-01

    Recently, Cu-based chalcogenides such as Cu3SbSe4, Cu2Se, and Cu2SnSe3 have attracted much attention because of their high thermoelectric performance and their common feature of very low thermal conductivity. However, for practical use, materials without toxic elements such as selenium are preferable. In this paper, we report Se-free Cu3SbS4 thermoelectric material and improvement of its figure of merit ( ZT) by chemical substitutions. Substitutions of 3 at.% Ag for Cu and 2 at.% Ge for Sb lead to significant reductions in the thermal conductivity by 37% and 22%, respectively. These substitutions do not sacrifice the power factor, thus resulting in enhancement of the ZT value. The sensitivity of the thermal conductivity to chemical substitutions in these compounds is discussed in terms of the calculated phonon dispersion and previously proposed models for Cu-based chalcogenides. To improve the power factor, we optimize the hole carrier concentration by substitution of Ge for Sb, achieving a power factor of 16 μW/cm K2 at 573 K, which is better than the best reported for Se-based Cu3SbSe4 compounds.

  12. Bisphenol A and Related Compounds in Dental Materials

    PubMed Central

    Fleisch, Abby F.; Sheffield, Perry E.; Chinn, Courtney; Edelstein, Burton L.; Landrigan, Philip J.

    2014-01-01

    CONTEXT Dental sealants and composite filling materials containing bisphenol A (BPA) derivatives are increasingly used in childhood dentistry. Evidence is accumulating that BPA and some BPA derivatives can pose health risks attributable to their endocrine-disrupting, estrogenic properties. OBJECTIVES To systematically compile and critically evaluate the literature characterizing BPA content of dental materials; to assess BPA exposures from dental materials and potential health risks; and to develop evidence-based guidance for reducing BPA exposures while promoting oral health. METHODS The extant toxicological literature and material safety data sheets were used as data sources. RESULTS BPA is released from dental resins through salivary enzymatic hydrolysis of BPA derivatives, and BPA is detectable in saliva for up to 3 hours after resin placement. The quantity and duration of systemic BPA absorption is not clear from the available data. Dental products containing the bisphenol A derivative glycidyl dimethacrylate (bis-GMA) are less likely to be hydrolyzed to BPA and have less estrogenicity than those containing bisphenol A dimethacrylate (bis-DMA). Most other BPA derivatives used in dental materials have not been evaluated for estrogenicity. BPA exposure can be reduced by cleaning and rinsing surfaces of sealants and composites immediately after placement. CONCLUSIONS On the basis of the proven benefits of resin-based dental materials and the brevity of BPA exposure, we recommend continued use with strict adherence to precautionary application techniques. Use of these materials should be minimized during pregnancy whenever possible. Manufacturers should be required to report complete information on the chemical composition of dental products and encouraged to develop materials with less estrogenic potential. PMID:20819896

  13. Intercalation compound of diclofenac sodium with layered inorganic compounds as a new drug material.

    PubMed

    Tajima, Tomoko; Suzuki, Noriko; Watanabe, Yoshiteru; Kanzaki, Yasushi

    2005-11-01

    The intercalation reaction of diclofenac sodium (DFS) with layered inorganic compounds, gamma-titanium phosphate (gamma-TiP), proton type titanium oxide (H-TiO2) and sodium type synthetic mica (Na-TSM), was examined on. The direct reaction of DFS in ethanol-water mixed solvent resulted in the large amount accommodation of DFS. The amount of intercalated DFS was the order of gamma-TiP>H-TiO2>Na-TSM corresponding to the order of acidity. The intercalation using phospholiopids was also examined to assist the intercalation reaction. However, the amount of intercalated DFS was rather small in comparison with those in the direct reaction. DFS accommodated in gamma-TiP dissolved into neutral and basic buffer solution stoichiometry while scarcely dissolved in the acidic solution. The mechanism of the intercalation and reverse dissolution was successfully accounted according to the ion-exchange mechanism between Na+ in DFS and H+ in gamma-TiP. The dissolution from tablet of DFS/gamma-TiP intercalation compound was examined by using a disintegrator. It was found that the dissolution rate appropriately controlled by mixing the disintegrator. The present results suggested the different possibilities in the clinical field to use layered inorganic compounds such as drug delivery system (DDS).

  14. Volatile organic compounds from used building materials in a simulated chamber study

    SciTech Connect

    Berglund, B. ); Johansson, I.; Lindvall, T. )

    1989-01-01

    Building materials emit volatile organic compounds (VOCs) indoors. They may also adsorb compounds so that an equilibrium with indoor air is reached. Samples were taken from the floor, walls, and ceiling of one room in a seven-year-old preschool building. They were placed in a small climate chamber for a period of 41 days. Samples from the air in the room and the chamber were analysed by gas chromatography and mass spectrometry, and about 60 compounds were identified. The composition of organics in the room air was reestablished in the chamber the first day. Since most of the compounds disappeared within 2 to 23 days, they are believed to have been adsorbed from the room air onto the material surfaces. During the last 10 days, 17 compounds remained at constant concentrations, implying that they are representative of the building material samples.

  15. Effects of materials containing antimicrobial compounds on food hygiene.

    PubMed

    Møretrø, Trond; Langsrud, Solveig

    2011-07-01

    Surfaces with microorganisms may transfer unwanted microorganisms to food through cross-contamination during processing and preparation. A high hygienic status of surfaces that come in contact with food is important in order to reduce the risk of cross-contamination. During the last decade, products containing antimicrobial compounds, such as cutting boards, knives, countertops, kitchen utensils, refrigerators, and conveyor belts, have been introduced to the market, claiming hygienic effects. Such products are often referred to as "treated articles." Here we review various aspects related to treated articles intended for use during preparation and processing of food. Regulatory issues and methods to assess antibacterial effects are covered. Different concepts for treated articles as well as their antibacterial activity are reviewed. The effects of products with antimicrobials on food hygiene and safety are discussed.

  16. Materials Research of Novel Organic Piezoelectric/Ferroelectric Compounds at a H.S.I

    DTIC Science & Technology

    2015-07-06

    compounds such as chlorine gas and ammonia gas. These considerations seriously restrict when this material can be prepared (limited to summer months only...are duplicating the procedures of Serratosa3 for this synthesis. This synthesis requires the use of compounds such as chlorine gas and ammonia gas

  17. [Allergenic characteristics of chemical compounds migrating from polymeric building materials].

    PubMed

    Trubitskaia, G P; Bokov, A N; Poliak, A I; Komareva, R F

    1977-02-01

    The authors worked out the technique of determining the allergenic activity of the volatiles migrating into the air medium from polymer building materials (PBM). The methods of allergodiagnosis in vitro (the passive hemagglutination test, specific leukocytic agglomeration test, intensification of leukocyte pyroninophilia test) were used to detect sensitization in experiments on guinea pigs. It appeared that PBM could cause atopic allergie reaction under certain dwelling conditions.

  18. How EPA's Asbestos Regulations Apply to Window Caulk, Glazing Compound, Wiring and Other Similar Materials

    EPA Pesticide Factsheets

    Letters that provide guidance on asbestos National Emissions Standard of Hazardous Air Pollutants (NESHAP) applicability to linoleum, tar paper, electric wiring, floor tile mastic, caulking compounds, and other similar materials during demolition

  19. Model Compound Studies of Rigid Rod Aromatic Heterocyclic Polymer Systems. Part 1. The Crystal and Molecular Structures of 2,6-Diphenylbenzo (1,2- d:4,5-d’) Bisthiazole & 2,6-Diphenylbenzo (1,2-d:5,4-d’) Bisoxazole

    DTIC Science & Technology

    1980-02-01

    to date, the paraconfigured aromatic heterocyclic class of polymers, such as the polybenzoxazoles (PBO) and the polybenz- thiazoles (PBT), are...especially promising, since precipitated films and fibers of these materials exhibit high tensile strengths and good thermal oxidative stabilities. These...The molecular order present in fibers and precipitated films of PBO is believed to exist to some degree in solution just prior to fiber formation and

  20. Calculation of radiation damage induced by neutrons in compound materials

    NASA Astrophysics Data System (ADS)

    Lunéville, L.; Simeone, D.; Jouanne, C.

    2006-07-01

    Many years have been devoted to study the behaviour of solids submitted to impinging particles like ions or neutrons. The nuclear evaluations describe more and more accurately the various neutron-atom interactions. Anisotropic neutron-atom cross-sections are now available for many elements. Moreover, clear mathematical formalism now allows to calculate the number of displacements per atom in polyatomic targets in a realistic way using the binary collision approximation (BCA) framework. Even if these calculations do not take into account relaxation processes at the end of the displacement spike, they can be used to compare damages induced by different facilities like pressurized water reactors (PWR), fast breeder reactors (FBR), high temperature reactors (HTR) and fusion facilities like the European Spallation Source (ESS) and the International Fusion Material Irradiation Facility (IFMIF) on a defined material. In this paper, a formalism is presented to describe the neutron-atom cross-section and primary recoil spectra taking into account the anisotropy of nuclear reactions extracted from nuclear evaluations. Such a formalism permitted to compute displacement per atom production rate, primary and weighted recoil spectra within the BCA. The multigroup approximation has been used to calculate displacement per atom production rate and recoil spectra for a define nuclear reactor. All these informations are useful to compare recoil spectra and displacement per atom production rate produced by particle accelerator and nuclear reactor.

  1. Oxidation of Organic Substrates in Aqueous Micellar Media Synthesis, Characterization and Application of N-alkyliminodiacetato Compounds for the Oxidation of Phenol and Carbon-Carbon Coupling of 2,6-di-tert-butylphenol in Aqueous Micellar Solutions

    NASA Astrophysics Data System (ADS)

    Cull, John Eli William

    Oxidation of phenol derivatives is of industrial and synthetic importance; however, with increased concern for environmental protection, traditional methods using organic solvents are undesirable. Novel complexes combining N-alkyliminodiacetates (CaIDA) as ligands and various transition metals have been isolated and characterized, including M(OOCH2) 2NCH3(H2O)3·H2O (M = MnII CoII) and (Cu4[(OOCH 2)2NCH3]4)infinity, the latter of which possesses interesting magnetic properties. These are in addition to various MC1IDA, MC10IDA, MC12IDA, MC14IDA and MC16IDA coordination complexes. The ability of these molecules to be incorporated into commercial surfactants has been tested and their subsequent critical micelle concentrations elucidated. Finally, these systems were tested for their ability to catalyze the oxidation of phenol with hydrogen peroxide and the oxidative carbon--carbon coupling of 2,6-di-tert-butylphenol with either hydrogen peroxide or atmospheric oxygen. Oxidation of phenol was observed qualitatively by High Performance Liquid Chromatography -- Ultraviolet Visible Spectrometry. Dimerized 2,6-di-tert-butylphenol was observed quantitatively by Ultraviolet - Visible Spectrometry in moderate to high yields. The results of these preparations and trials are presented herein.

  2. A Comprehensive Evaluation of the Performance and Materials Chemistry of a Sililcone-Based Replicating Compound

    SciTech Connect

    Kalan, Michael

    2014-05-01

    The objective of this project was to characterize the performance and chemistry of a siliconebased replicating compound. Some silicone replicating compounds are useful for critical inspection of surface features. Common applications are for examining micro-cracks, surface pitting, scratching, and other surface defects. Materials characterization techniques were used: FTIR, XPS, ToF-SIMS, AFM, and Confocal Microscopy to evaluate the replicating compound. These techniques allowed for the characterization and verification of the resolution capabilities and surface contamination that may be a result of using the compound. FTIR showed the compound is entirely made from silicone constituents. The AFM and Confocal Microscopy results showed the compound does accurately replicate the surface features to the claimed resolution. XPS and ToF-SIMS showed there is a silicone contaminant layer left behind when a cured replica is peeled off a surface. Attempts to clean off the contamination could not completely remove all silicone residues.

  3. High-throughput screening of inorganic compounds for the discovery of novel dielectric and optical materials.

    PubMed

    Petousis, Ioannis; Mrdjenovich, David; Ballouz, Eric; Liu, Miao; Winston, Donald; Chen, Wei; Graf, Tanja; Schladt, Thomas D; Persson, Kristin A; Prinz, Fritz B

    2017-01-31

    Dielectrics are an important class of materials that are ubiquitous in modern electronic applications. Even though their properties are important for the performance of devices, the number of compounds with known dielectric constant is on the order of a few hundred. Here, we use Density Functional Perturbation Theory as a way to screen for the dielectric constant and refractive index of materials in a fast and computationally efficient way. Our results constitute the largest dielectric tensors database to date, containing 1,056 compounds. Details regarding the computational methodology and technical validation are presented along with the format of our publicly available data. In addition, we integrate our dataset with the Materials Project allowing users easy access to material properties. Finally, we explain how our dataset and calculation methodology can be used in the search for novel dielectric compounds.

  4. High-throughput screening of inorganic compounds for the discovery of novel dielectric and optical materials

    PubMed Central

    Petousis, Ioannis; Mrdjenovich, David; Ballouz, Eric; Liu, Miao; Winston, Donald; Chen, Wei; Graf, Tanja; Schladt, Thomas D.; Persson, Kristin A.; Prinz, Fritz B.

    2017-01-01

    Dielectrics are an important class of materials that are ubiquitous in modern electronic applications. Even though their properties are important for the performance of devices, the number of compounds with known dielectric constant is on the order of a few hundred. Here, we use Density Functional Perturbation Theory as a way to screen for the dielectric constant and refractive index of materials in a fast and computationally efficient way. Our results constitute the largest dielectric tensors database to date, containing 1,056 compounds. Details regarding the computational methodology and technical validation are presented along with the format of our publicly available data. In addition, we integrate our dataset with the Materials Project allowing users easy access to material properties. Finally, we explain how our dataset and calculation methodology can be used in the search for novel dielectric compounds. PMID:28140408

  5. High-throughput screening of inorganic compounds for the discovery of novel dielectric and optical materials

    NASA Astrophysics Data System (ADS)

    Petousis, Ioannis; Mrdjenovich, David; Ballouz, Eric; Liu, Miao; Winston, Donald; Chen, Wei; Graf, Tanja; Schladt, Thomas D.; Persson, Kristin A.; Prinz, Fritz B.

    2017-01-01

    Dielectrics are an important class of materials that are ubiquitous in modern electronic applications. Even though their properties are important for the performance of devices, the number of compounds with known dielectric constant is on the order of a few hundred. Here, we use Density Functional Perturbation Theory as a way to screen for the dielectric constant and refractive index of materials in a fast and computationally efficient way. Our results constitute the largest dielectric tensors database to date, containing 1,056 compounds. Details regarding the computational methodology and technical validation are presented along with the format of our publicly available data. In addition, we integrate our dataset with the Materials Project allowing users easy access to material properties. Finally, we explain how our dataset and calculation methodology can be used in the search for novel dielectric compounds.

  6. Generation of volatile organic compounds by alpha particle degradation of WIPP plastic and rubber material

    SciTech Connect

    Reed, D.T.; Molecke, M.A.

    1993-12-31

    The generation of volatile organic compounds (VOCs), hydrogen, and carbon oxides due to alpha particle irradiation of polyethylene, polyvinylchloride, hypalon, and neoprene, is being investigated. A wide diversity of VOCs was found including alkenes, alkanes, alcohols, ketones, benzene derivatives, and nitro compounds. Their yields however, were quite low. The relative amounts of these compounds depended on the material, atmosphere present, and the absorbed dose. This investigation will help evaluate the effect of ionizing radiation on the long-term performance assessment and regulatory compliance issues related to the Waste Isolation Pilot Plant (WIPP).

  7. Grass material as process standard for compound-specific radiocarbon analysis

    NASA Astrophysics Data System (ADS)

    Cisneros-Dozal, Malu; Xu, Xiaomei; Bryant, Charlotte; Pearson, Emma; Dungait, Jennifer

    2015-04-01

    Compound-specific radiocarbon analysis (CSRA) is a powerful tool to study the carbon cycle and/or as a dating technique in paleoclimate reconstructions. The radiocarbon value of individual compounds can provide insight into turnover times, organic matter sources and in specific cases can be used to establish chronologies when traditional dating materials (e.g. macrofossils, pollen, charcoal) are not available. The isolation of compounds (or group of compounds) from parent material (e.g. soil, plant) for radiocarbon analysis can, however, introduce carbon contamination through chemical separation steps and preparative capillary gas chromatography (PCGC). In addition, the compounds of interest are often in low abundance which amplifies the contamination effect. The extraneous carbon can be of modern 14C age and/or 14C -free and its amount and 14C value must be determined for a given system/isolation procedure in order to report accurate 14C values. This can be achieved by using adequate standard materials but, by contrast with traditional radiocarbon dating, there are not established reference standards for CSRA work, in part because the type of standard material depends on the compounds of interest and the isolation procedure. Here we evaluate the use of n-alkanes extracted from single-year growth grass as modern process standard material for CSRA using PCGC isolation. The grass material has a known 14C value of 1.224 ± 0.006 fraction modern (FM) and the individual n-alkanes are expected to have a similar 14C value. In order to correct for the addition of extraneous carbon during PCGC isolation of the n-alkanes, we used commercially available compounds of modern 14C content and 14C -free (adipic acid, FM= 0.0015 ± 0.0001 and docosane, FM=1.059 ± 0.003) to evaluate our PCGC procedure. The corrected 14C values of the isolated n-alkanes extracted from the modern grass are within one sigma of the grass bulk 14C value for n-C29 and within two sigma for n-C23-C27, C31

  8. Material engineering of GexTe100-x compounds to improve phase-change memory performances

    NASA Astrophysics Data System (ADS)

    Navarro, G.; Sousa, V.; Persico, A.; Pashkov, N.; Toffoli, A.; Bastien, J.-C.; Perniola, L.; Maitrejean, S.; Roule, A.; Zuliani, P.; Annunziata, R.; De Salvo, B.

    2013-11-01

    In this paper we provide a detailed physical and electrical characterization of Germanium Telluride compounds (GexTe100-x) targeting phase-change memory applications. Thin films of Germanium-rich as well as Tellurium-rich phase-change materials are deposited for material analysis (XRD, resistivity and optical characterization). GexTe100-x compounds are then integrated in lance-type analytical phase-change memory devices allowing for a thorough analysis of the switching characteristics, data retention and endurance performances. Tellurium-rich GeTe alloys exhibit stable programming characteristics and can sustain endurance up to 107 cycles, while Germanium-rich compounds show an unstable RESET state during repeated write/erase cycles, probably affected by Ge segregation. Finally we demonstrate that data retention is strongly improved departing from Ge50Te50 stoichiometric composition.

  9. Montmorillonite Functionalized with Pralidoxime as a Material for Chemical Protection against Organophosphorous Compounds

    DTIC Science & Technology

    2011-03-25

    implied is via iondipole forces.5,6 It is well-known that clays such as montmorillonite and kaolinite accelerate the degradation of insecticides such...REPORT Montmorillonite Functionalized with Pralidoxime As a Material for Chemical Protection against Organophosphorous Compounds 14. ABSTRACT 16...SECURITY CLASSIFICATION OF: Montmorillonite K-10 functionalized with ?-nucleophilic 2-pralidoxime (PAM) and its zwitterionic oximate form (PAMNa) is

  10. SAW/GC detection of taggants and other volatile compounds associated with contraband materials

    NASA Astrophysics Data System (ADS)

    Staples, Edward J.; Watson, Gary W.; McGuirre, David S.; Williams, Dudley

    1997-02-01

    Research on a Surface Acoustic Wave (SAW) Gas Chromatography (GC) non-intrusive inspection system has demonstrated the ability to identify and quantify the presence of non- volatile contraband vapors in less than 10 seconds. The technique can be used to detect volatile compounds associated with the contraband compound as well. This is important because volatile taggants in explosives make them easy to detect and volatile organic compounds are routinely used in the manufacturing of illicit drugs. The results of tests with volatile organic compounds associated with drugs of abuse, and volatile taggants for explosives are presented. The latter materials are particularly useful in detecting plastic explosives and results for Semtex and C-4 spiked with a taggant show that detectability is improved. Similar testing protocols and methods for drugs, currency, organo-phosphate agents, and taggant compounds have also been demonstrated. The SAW/GC method needs no high voltages, utilizes essentially all solid state devices, and involves no radioactive or hazardous materials SAW detection systems have demonstrated dynamic ranges greater than 1,000,000 and the ability to selectively screen for vapors from explosive and drugs of abuse at the part per billion level with little or no interference. Most important for law-enforcement, SAW/GC devices can be produced in small packages at low cost.

  11. International Symposium on Special Topics in Chemical Propulsion (8th): Advancements in Energetic Materials and Chemical Propulsion Held in Cape Town, South Africa on 2-6 November 2009

    DTIC Science & Technology

    2009-11-06

    Nicolich, and L.I. Stiel 12:00 12:20 Formic Acid Investigation for the Prediction of High Explosive Detonation Properties and Performance...directions of the reaction. Debenzylation of 4,10-dibenzyl-2,6,8,12-tetraacetyl-2,4,6,8,10,12- hexaazaisowurtzitane in a mixture of formic acid with...2,6,8,12-tetracaetyl-2,4,6,8,10,12-hexaazaisowurtzitane. In aqueous solutions of formic acid , there is formed a mixture of the same products, but the

  12. Intercalation compounds of layered materials for drug delivery use. II. Diclofenac sodium.

    PubMed

    Suzuki, N; Nakamura, Y; Watanabe, Y; Kanzaki, Y

    2001-08-01

    Intercalation compounds of ternary layered inorganic materials, synthetic mica (Na-TSM), with diclofenac sodium (DFS) and its drug release characteristics were investigated. Hygroscopic DFS was selected as a model drug to verify the anti-humidity and anti-oxidation of the intercalation compounds. Na-TSM powder was first mixed with the reduced-type phosphatidylcholine (H-PC) solution of chloroform or ethanol. DFS was then mixed with these solutions and heated at 37 degrees C to prepare the ternary Na-TSM/H-PC/DFS compound. A remarkable phenomenon was observed in the drug release study. The net amount of DFS from the DFS powder decreased apparently after 20 min arising from the decomposition of DFS in acidic medium. On the other hand, the net amount of the released DFS from the intercalation compound was invariant. Thermal analyses study indicated that DFS powder was hygroscopic and a significant endothermic peak was observed accompanied by a large weight loss due to the dehydration of adsorbed water from 40 to 90 degrees C. On the other hand, no significant dehydration reaction was observed in the intercalation compounds even in the sample stored under humid conditions. The present results indicated that the ternary intercalation compound was resistant to acid in addition to anti-humidity.

  13. Removal of volatile organic compounds by natural materials during composting of poultry litter.

    PubMed

    Turan, N G; Akdemir, A; Ergun, O N

    2009-01-01

    The objective of this study was to reduce volatile organic compounds (VOCs) produced during composting of poultry litter. The natural zeolite, expanded perlite, pumice and expanded vermiculite as the natural materials were used for the reducing of VOCs. Composting was performed in a laboratory scale in-vessel composting plant. Poultry litter was composted for 100 d with volumetric ratio of natural materials:poultry litter of 1:10. The VOCs were tested using the FT-IR method by VOCs analyzer. Studies showed that VOCs generation was the greatest in the control treatment without any natural materials. The natural materials significantly reduced VOCs. At the end of the processes, removal efficiency was 79.73% for NZ treatment, 54.59% for EP treatment, 88.22% for P treatment and 61.53% for EV treatment. Potential of removal for VOCs on poultry litter matrix using natural materials was in order of: P>NZ>EV>EP.

  14. Effect of packaging material on enological parameters and volatile compounds of dry white wine.

    PubMed

    Revi, M; Badeka, A; Kontakos, S; Kontominas, M G

    2014-01-01

    The enological parameters and volatile compounds of white wine packaged in dark coloured glass and two commercial bag-in-box (BIB) pouches (low density polyethylene - LDPE and ethylene vinyl acetate - EVA lined) were determined for a period of 6 months at 20 °C. Parameters monitored included: titratable acidity, volatile acidity, pH, total SO2, free SO2, colour, volatile compounds and sensory attributes. The BIB packaging materials affected the titratable acidity, total and free SO2 and colour of wine. A substantial portion of the wine aroma compounds was adsorbed by the plastic materials or lost to the environment through leakage of the valve fitment. Between the two plastics, the LDPE lined pouch showed a considerably higher aroma sorption as compared to EVA. Wine packaged in glass retained the largest portion of its aroma compounds. Sensory evaluation showed that white wine packaged in both plastics was of acceptable quality for 3 months vs. at least 6 months for that in glass bottles.

  15. Chemistry of green encapsulating molding compounds at interfaces with other materials in electronic devices

    NASA Astrophysics Data System (ADS)

    Scandurra, A.; Zafarana, R.; Tenya, Y.; Pignataro, S.

    2004-07-01

    The interface chemistry between encapsulating epoxy phenolic molding compound (EMC) containing phosphorous based organic flame retardant (the so called "green materials") and copper oxide-hydroxide and aluminum oxide-hydroxide surfaces have been studied in comparison with "conventional" EMC containing bromine and antimony as flame retardant. These green materials are designed to reduce the presence of toxic elements in the electronic packages and, consequently, in the environment. For the study were used a Scanning Acoustic Microscopy for delamination measurements, a dynamometer for the pull strength measurements and an ESCA spectrometer for chemical analysis of the interface. The general behavior of the green compound in terms of delamination, adhesion, and corrosion is found better or at least comparable than that of the conventional EMC.

  16. Coupled LC-GC techniques for the characterisation of polycyclic aromatic compounds in fuel materials

    SciTech Connect

    Askey, S.A.; Holden, K.M.L.; Bartle, K.D.

    1995-12-31

    Exposure to polycyclic aromatic compounds (PAC) has long been identified as of considerable environmental concern. Originating from both natural and anthropogenic sources, many PAC exhibit significant carcinogenic and mutagenic properties. Multi-dimensional chromatographic techniques which provide separation by virtue of chemical class (group-type) or by molecular mass greatly simplifies the analysis of inherently complex fuel materials. In this study, on-line LC-GC techniques in which high resolution gas chromatography (HPLC) have been investigated. Comprehensive characterisation of fuel feedstocks and post-pyrolysis and combustion products was achieved by coupling LC-GC to low resolution ion trap mass spectrometry (ITD-MS) and atomic emission detection (AED). The identification of PAC in diesel and coal materials, as well as urban air and diesel exhaust particulate extracts has provided valuable insight into the source, formation and distribution of such compounds pre- and post processing.

  17. Volatile organic compounds (VOCs) emitted from materials collected from buildings affected by microorganisms.

    PubMed

    Claeson, A-S; Sandström, M; Sunesson, A-L

    2007-03-01

    In this study mould damaged materials, including carpet, concrete, gypsum board, insulation, plastic, sand and wood, from 20 different buildings with moisture problems were collected. To study emissions from these materials both conventional methods for sampling, such as collection on Tenax TA, were used as well as complementary methods for sampling a wider spectrum of compounds, such as more volatile VOCs, amines and aldehydes. Analysis was carried out using gas chromatography and high-performance liquid chromatography. Mass spectrometry was used for identification of compounds. Alcohols and ketones were almost exclusively emitted from the materials after they had been wet for a week. Acids were also emitted in large quantities from wet gypsum board and plastic. No primary or secondary amines could be identified, but two tertiary amines, trimethylamine and triethylamine, were emitted from sand contaminated by Bacillus. The most common moulds found were Penicillium and Aspergillus. A multivariate method (partial least squares, PLS) was used to investigate the emission patterns from the materials. Materials with bacterial growth had a different VOC profile to those with only mould growth.

  18. Development of a material with reproducible emission of selected volatile organic compounds - μ-Chamber study.

    PubMed

    Nohr, Michael; Horn, Wolfgang; Wiegner, Katharina; Richter, Matthias; Lorenz, Wilhelm

    2014-07-01

    Volatile organic compounds (VOCs) found indoors have the potential to affect human health. Typical sources include building materials, furnishings, cleaning agents, etc. To address this risk, chemical emission testing is used to assess the potential of different materials to pollute indoor air. One objective of the European Joint Research Project "MACPoll" (Metrology for Chemical Pollutants in Air) aims at developing and testing a reference material for the quality control of the emission testing procedure. Furthermore, it would enable comparison of measurement results between test laboratories. The heterogeneity of the majority of materials makes it difficult to find a suitable reference sample. In the present study, styrene, 2-ethyl-1-hexanol, N-methyl-α-pyrrolidone, lindane, n-hexadecane, 1,2-dimethyl- and 1,2-di-n-butyl-phthalate were added to 12 commercially available lacquers (6 alkyd and 6 acrylic polymer based lacquers) serving as carrier substrate. After homogenization, the mixtures were loaded into a Markes Micro-Chamber/Thermal Extractor (μ-CTE™) for curing and investigation of the emission behavior for each compound. For almost all of the investigated chemicals, the preferred glossy acrylic lacquer showed emissions that were reproducible with a variation of less than 20% RSD. Such lacquer systems have therefore been shown to be good candidates for use as reference materials in inter-laboratory studies.

  19. MgCl(2).6PhCH2OH--a new molecular adduct as support material for Ziegler-Natta catalyst: synthesis, characterization and catalytic activity.

    PubMed

    Gnanakumar, Edwin S; Thushara, K S; Bhange, Deu S; Mathew, Renny; Ajithkumar, T G; Rajamohanan, P R; Bhaduri, Sumit; Gopinath, Chinnakonda S

    2011-11-07

    Benzyl alcohol has been used to prepare a single phase MgCl(2).6BzOH molecular adduct as a support for an ethylene polymerization catalyst (Ziegler catalyst). The structural, spectroscopic and morphological aspects of the MgCl(2).6BzOH molecular adduct and the Ziegler catalyst have been thoroughly studied by various physicochemical characterization techniques. The presence of MgO(6) octahedrons due to the interaction of Mg(2+) with six -OH groups of the benzyl alcohol is confirmed from a Raman feature at 703 cm(-1), and structural studies. The supported catalyst activity has been evaluated for the ethylene polymerization reaction. The lower polymerization activity of the titanated Ziegler-Natta catalyst compared with a standard catalyst is attributed to the strong interaction of titanium chloride with the support and associated electronic factors.

  20. Coordination polymer based on Cu(II), Co(II) and 4,4'-bipyridine-2,6,2',6'-tetracarboxylate: synthesis, structure and adsorption properties.

    PubMed

    Zhao, Zhou; He, Xiang; Zhao, Yongmei; Shao, Min; Zhu, Shourong

    2009-04-21

    4,4'-Bipyridine-2,6,2',6'-tetracarboxylic acid H4L.3H2O, () and its copper(II) and cobalt (II) coordination polymers [Cu2L(H2O)4]2n () and {[Co(H2O)6].[Co3L2(H2O)2].10H2O}3n () have been hydrothermally synthesized. Compound packs into a crystal via H-bonds. Complex is a 2D coordination grid, in which Cu is in an elongated octahedral constructed by a mer-geometry pyridyl-2,6-dicarboxylate, one bridging carboxylate oxygen and two water molecules. The L4- is central symmetrical. Each pyridyl-2,6-dicarboxylate chelete to Cu(II) and one carboxylate bridge Cu(II) ions in a 1,1-fashion. The 2D coordination polymer links to adjacent layers via H-bonds. Complex is a metal-organic framework with 11.6x10.5 A rectangular channels. All Co(II) ions are located in an octahedral coordination environment. The rectangular channels are composed of Co2+-L4- walls and the walls are linked through carboxylate oxygen atoms and Co(II) ions. Co(H2O)6(2+) as counter ions fill in porous channel. The removal of water molecules from at 210 degrees C or higher affords the porous material [Co4L2]n, which can adsorb 16 (36%) methanol or 9 (32%) ethanol in the vapour phase. The porosity of is higher than reported 4,4'-bipyridine-2,6,2',6'- tetracarboxylate complexes. The framework of remains but the crystallinity is lost upon removal of the H2O molecules. The dehydrated framework of partially recovery crystallinity after it adsorbs H2O, CH3OH and C2H5OH. The methanol in the framework can be replaced by H2O reversibly.

  1. Emissions of volatile organic compounds from building materials and consumer products

    NASA Astrophysics Data System (ADS)

    Wallace, Lance A.; Pellizzari, Edo; Leaderer, Brian; Zelon, Harvey; Sheldon, Linda

    EPA's TEAM Study of personal exposure to volatile organic compounds (VOC) in air and drinking water of 650 residents of seven U.S. cities resulted in the identification of a number of possible sources encountered in peoples' normal daily activities and in their homes. A follow-up EPA study of publicaccess buildings implicated other potential sources of exposure. To learn more about these potential sources, 15 building materials and common consumer products were analyzed using a headspace technique to detect organic emissions and to compare relative amounts. About 10-100 organic compounds were detected offgassing from each material. Four mixtures of materials were then chosen for detailed study: paint on sheetrock; carpet and carpet glue; wallpaper and adhesives; cleansers and a spray pesticide. The materials were applied as normally used, allowed to age 1 week (except for the cleansers and pesticides, which were used normally during the monitoring period), and placed in an environmentally controlled chamber. Organic vapors were collected on Tenax-GC over a 4-h period and analyzed by GC-MS techniques. Emission rates and chamber concentrations were calculated for 17 target chemicals chosen for their toxic, carcinogenic or mutagenic properties. Thirteen of the 17 chemicals were emitted by one or more of the materials. Elevated concentrations of chloroform, carbon tetrachloride, 1,1,1-trichloroethane, n-decane, n-undecane, p-dichlorobenzene, 1,2-dichloroethane and styrene were produced by the four mixtures of materials tested. For some chemicals, these amounts were sufficient to account for a significant fraction of the elevated concentrations observed in previous indoor air studies. We conclude that common materials found in nearly every home and place of business may cause elevated exposures to toxic chemicals.

  2. Health evaluation of volatile organic compound (VOC) emissions from wood and wood-based materials.

    PubMed

    Jensen, L K; Larsen, A; Mølhave, L; Hansen, M K; Knudsen, B

    2001-01-01

    In this study, the authors describe a method for evaluation of material emissions. The study was based on chemical analysis of emissions from 23 materials representing solid wood and wood-based materials commonly used in furniture, interior furnishings, and building products in Denmark in the 1990s. The authors used the emission chamber testing method to examine the selected materials with a qualitative screening and quantitative determination of volatile organic compounds. The authors evaluated the toxicological effects of all substances identified with chamber testing. Lowest concentration of interest and standard room concentrations were assessed, and the authors calculated an S-value for each wood and wood-based material. The authors identified 144 different chemical substances with the screening analyses, and a total of 84 individual substances were quantified with chamber measurements. The irritative effects dominated at low exposure levels; therefore, the lowest concentration of interest and the S-value were based predominantly on these effects. The S-values were very low for solid ash, oak, and beech. For solid spruce and pine, the determining substances for size of the S-value were delta3-carene, alpha-pinene, and limonene. For the surface-treated wood materials, the S-value reflected the emitted substances from the surface treatment.

  3. Feasibility study of heavy-ion beams and compound target materials for muon production

    NASA Astrophysics Data System (ADS)

    Sohn, Jae Bum; Lee, Ju Hahn; Kim, Gi Dong; Kim, Yong Kyun

    2015-10-01

    We have investigated the feasibility of using compound materials as targets for muon production by virtue of simulations using a GEANT4 toolkit. A graphite material and two thermostable compound materials, beryllium oxide (BeO) and boron carbide (B4C), were considered as muon production targets, and their muon production rates for a 600-MeV proton beam were calculated and compared. For the thermal analysis, the total heat deposited on the targets by the proton beams and the secondary particles was calculated with the MCNPX code; then, the temperature distribution of target was derived from the calculated heat by using the ANSYS code with consideration of heat transfer mechanisms such as thermal conduction and thermal radiation. In addition, we have investigated whether the heavy-ion beams can be utilized for muon production. For various beam species such as 3He2, 4He, 7Li, 10B and 12C, their muon production rates were calculated and compared with the rates experimentally-obtained for a proton beam.

  4. Real-time and online screening method for materials emitting volatile organic compounds

    NASA Astrophysics Data System (ADS)

    Kim, Changhyuk; Sul, Yong Tae; Pui, David Y. H.

    2016-09-01

    In the semiconductor industry, volatile organic compounds (VOCs) in the cleanroom air work as airborne molecular contamination, which reduce the production yield of semiconductor chips by forming nanoparticles and haze on silicon wafers and photomasks under ultraviolet irradiation during photolithography processes. Even though VOCs in outdoor air are removed by gas filters, VOCs can be emitted from many kinds of materials used in cleanrooms, such as organic solvents and construction materials (e.g., adhesives, flame retardants and sealants), threatening the production of semiconductors. Therefore, finding new replacements that emit lower VOCs is now essential in the semiconductor industry. In this study, we developed a real-time and online method to screen materials for developing the replacements by converting VOCs into nanoparticles under soft X-ray irradiation. This screening method was applied to measure VOCs emitted from different kinds of organic solvents and adhesives. Our results showed good repeatability and high sensitivity for VOCs, which come from aromatic compounds, some alcohols and all tested adhesives (Super glue and cleanroom-use adhesives). In addition, the overall trend of measured VOCs from cleanroom-use adhesives was well matched with those measured by a commercial thermal desorption-gas chromatography-mass spectrometry, which is a widely used off-line method for analyzing VOCs. Based on the results, this screening method can help accelerate the developing process for reducing VOCs in cleanrooms.

  5. Compound surface-plasmon-polariton waves guided by a thin metal layer sandwiched between a homogeneous isotropic dielectric material and a structurally chiral material

    NASA Astrophysics Data System (ADS)

    Chiadini, Francesco; Fiumara, Vincenzo; Scaglione, Antonio; Lakhtakia, Akhlesh

    2016-03-01

    Multiple compound surface plasmon-polariton (SPP) waves can be guided by a structure consisting of a sufficiently thick layer of metal sandwiched between a homogeneous isotropic dielectric (HID) material and a dielectric structurally chiral material (SCM). The compound SPP waves are strongly bound to both metal/dielectric interfaces when the thickness of the metal layer is comparable to the skin depth but just to one of the two interfaces when the thickness is much larger. The compound SPP waves differ in phase speed, attenuation rate, and field profile, even though all are excitable at the same frequency. Some compound SPP waves are not greatly affected by the choice of the direction of propagation in the transverse plane but others are, depending on metal thickness. For fixed metal thickness, the number of compound SPP waves depends on the relative permittivity of the HID material, which can be useful for sensing applications.

  6. Density functional theory for d- and f-electron materials and compounds

    SciTech Connect

    Mattson, Ann E.; Wills, John M.

    2016-02-12

    Here, the fundamental requirements for a computationally tractable Density Functional Theory-based method for relativistic f- and (nonrelativistic) d-electron materials and compounds are presented. The need for basing the Kohn–Sham equations on the Dirac equation is discussed. The full Dirac scheme needs exchange-correlation functionals in terms of four-currents, but ordinary functionals, using charge density and spin-magnetization, can be used in an approximate Dirac treatment. The construction of a functional that includes the additional confinement physics needed for these materials is illustrated using the subsystem-functional scheme. If future studies show that a full Dirac, four-current based, exchange-correlation functional is needed, the subsystem functional scheme is one of the few schemes that can still be used for constructing functional approximations.

  7. Density functional theory for d- and f-electron materials and compounds

    DOE PAGES

    Mattson, Ann E.; Wills, John M.

    2016-02-12

    Here, the fundamental requirements for a computationally tractable Density Functional Theory-based method for relativistic f- and (nonrelativistic) d-electron materials and compounds are presented. The need for basing the Kohn–Sham equations on the Dirac equation is discussed. The full Dirac scheme needs exchange-correlation functionals in terms of four-currents, but ordinary functionals, using charge density and spin-magnetization, can be used in an approximate Dirac treatment. The construction of a functional that includes the additional confinement physics needed for these materials is illustrated using the subsystem-functional scheme. If future studies show that a full Dirac, four-current based, exchange-correlation functional is needed, the subsystemmore » functional scheme is one of the few schemes that can still be used for constructing functional approximations.« less

  8. Composite materials obtained by the ion-plasma sputtering of metal compound coatings on polymer films

    NASA Astrophysics Data System (ADS)

    Khlebnikov, Nikolai; Polyakov, Evgenii; Borisov, Sergei; Barashev, Nikolai; Biramov, Emir; Maltceva, Anastasia; Vereshchagin, Artem; Khartov, Stas; Voronin, Anton

    2016-01-01

    In this article, the principle and examples composite materials obtained by deposition of metal compound coatings on polymer film substrates by the ion-plasma sputtering method are presented. A synergistic effect is to obtain the materials with structural properties of the polymer substrate and the surface properties of the metal deposited coatings. The technology of sputtering of TiN coatings of various thicknesses on polyethylene terephthalate films is discussed. The obtained composites are characterized by X-ray photoelectron spectroscopy (XPS), scanning electron microscopy (SEM), transmission electron microscopy (TEM), energy dispersive X-ray spectroscopy (EDX), atomic force microscopy (AFM), and scanning tunneling microscopy (STM) is shown. The examples of application of this method, such as receiving nanocomposite track membranes and flexible transparent electrodes, are considered.

  9. Simplified identification of compounding ratio and dispersion of Carbon nanotube / Polymer composite material

    NASA Astrophysics Data System (ADS)

    Wakiwaka, Hiroyuki; Kumakura, Yoichi; Endo, Morinobu

    In order to obtain the physical property of polypropylene and vapor growth carbon fiber (VGCF) composite material, a novel contact probe structure, C-probe, for the measurement of static capacitor is proposed. The present method utilizes the difference in dielectric constant of composite depending on the VGCF concentration. The C-probe contacted to the surface of the measuring object measures the resonance frequency between the electrodes arranged in plane (horizontal structure). In comparison with the conventional capacitor method, in which the specimen is clamped between the electrodes (vertical structure), the C-probe is advantageous because it realizes quick and non-destructive measurement. The experimental result shows good relationship between the compound ratio and the resonance frequency. By decreasing the dimension of the C-probe to be less than the composite specimen, the dispersion of mixture of the composite material has been also identified successfully.

  10. Porous calcium carbonate as a carrier material to increase the dissolution rate of poorly soluble flavouring compounds.

    PubMed

    Lundin Johnson, Maria; Noreland, David; Gane, Patrick; Schoelkopf, Joachim; Ridgway, Cathy; Millqvist Fureby, Anna

    2017-03-15

    Two different food grade functionalised porous calcium carbonates (FCC), with different pore size and pore size distributions, were characterised and used as carrier materials to increase the dissolution rate of poorly soluble flavouring compounds in aqueous solution. The loading level was varied between 1.3% by weight (wt%) and 35 wt%, where the upper limit of 35 wt% was the total maximum loading capacity of flavouring compound in FCC based on the fraction of the total weight of FCC plus flavouring compound. Flavouring compounds (l-carvone, vanillin, and curcumin) were selected based on their difference in hydrophilicity and capacity to crystallise. Release kinetic studies revealed that all flavouring compounds showed an accelerated release when loaded in FCC compared to dissolution of the flavouring compound itself in aqueous medium. The amorphous state and/or surface enlargement of the flavouring compound inside or on FCC explains the faster release. The flavouring compounds capable of crystallising (vanillin and curcumin) were almost exclusively amorphous within the porous FCC material as determined by X-ray powder diffraction one week after loading and after storing the loaded FCC material for up to 9 months at room temperature. A small amount of crystalline vanillin and curcumin was detected in the FCC material with large pores and high flavouring compound loading (≥30 wt%). Additionally, two different loading strategies were evaluated, loading by dissolving the flavouring compound in acetone or loading by a hot melt method. Porosimetry data showed that the melt method was more efficient in filling the smallest pores (<100 nm). The main factor influencing the release rate appears to be the amorphous state of the flavouring compound and the increase in exposed surface area. The confinement in small pores prevents crystallisation of the flavouring compounds during storage, providing a stable amorphous form retaining high release rate also after storage.

  11. Ammoxidation of Lignocellulosic Materials: Formation of Nonheterocyclic Nitrogenous Compounds from Monosaccharides

    PubMed Central

    2013-01-01

    Ammoxidized technical lignins are valuable soil-improving materials that share many similarities with native terrestrial humic substances. In contrast to lignins, the chemical fate of carbohydrates as typical minor constituents of technical lignins during the ammoxidation processes has not been thoroughly investigated. Recently, we reported the formation of N-heterocyclic, ecotoxic compounds (OECD test 201) from both monosaccharides (d-glucose, d-xylose) and polysaccharides (cellulose, xylan) under ammoxidation conditions and showed that monosaccharides are a source more critical than polysaccharides in this respect. GC/MS-derivatization analysis of the crude product mixtures revealed that ammoxidation of carbohydrates which resembles the conditions encountered in nonenzymatical browning of foodstuff affords also a multitude of nonheterocyclic nitrogenous compounds such as aminosugars, glycosylamines, ammonium salts of aldonic, deoxyaldonic, oxalic and carbaminic acids, urea, acetamide, α-hydroxyamides, and even minor amounts of α-amino acids. d-Glucose and d-xylose afforded largely similar product patterns which differed from each other only for those products that were formed under preservation of the chain integrity and stereoconfiguration of the respective monosaccharide. The kinetics and reaction pathways involved in the formation of the different classes of nitrogenous compounds under ammoxidation conditions are discussed. PMID:23967905

  12. Ammoxidation of lignocellulosic materials: formation of nonheterocyclic nitrogenous compounds from monosaccharides.

    PubMed

    Klinger, Karl Michael; Liebner, Falk; Hosoya, Takashi; Potthast, Antje; Rosenau, Thomas

    2013-09-25

    Ammoxidized technical lignins are valuable soil-improving materials that share many similarities with native terrestrial humic substances. In contrast to lignins, the chemical fate of carbohydrates as typical minor constituents of technical lignins during the ammoxidation processes has not been thoroughly investigated. Recently, we reported the formation of N-heterocyclic, ecotoxic compounds (OECD test 201) from both monosaccharides (D-glucose, D-xylose) and polysaccharides (cellulose, xylan) under ammoxidation conditions and showed that monosaccharides are a source more critical than polysaccharides in this respect. GC/MS-derivatization analysis of the crude product mixtures revealed that ammoxidation of carbohydrates which resembles the conditions encountered in nonenzymatical browning of foodstuff affords also a multitude of nonheterocyclic nitrogenous compounds such as aminosugars, glycosylamines, ammonium salts of aldonic, deoxyaldonic, oxalic and carbaminic acids, urea, acetamide, α-hydroxyamides, and even minor amounts of α-amino acids. D-glucose and D-xylose afforded largely similar product patterns which differed from each other only for those products that were formed under preservation of the chain integrity and stereoconfiguration of the respective monosaccharide. The kinetics and reaction pathways involved in the formation of the different classes of nitrogenous compounds under ammoxidation conditions are discussed.

  13. Superhard composite materials including compounds of carbon and nitrogen deposited on metal and metal nitride carbide and carbonitride

    DOEpatents

    Wong, M.S.; Li, D.; Chung, Y.W.; Sproul, W.D.; Xi Chu; Barnett, S.A.

    1998-03-10

    A composite material having high hardness comprises a carbon nitrogen compound, such as CN{sub x} where x is greater than 0.1 and up to 1.33, deposited on a metal or metal compound selected to promote deposition of substantially crystalline CN{sub x}. The carbon nitrogen compound is deposited on a crystal plane of the metal or metal compound sufficiently lattice-matched with a crystal plane of the carbon nitrogen compound that the carbon nitrogen compound is substantially crystalline. A plurality of layers of the compounds can be formed in alternating sequence to provide a multi-layered, superlattice coating having a coating hardness in the range of 45--55 GPa, which corresponds to the hardness of a BN coating and approaches that of a diamond coating. 10 figs.

  14. Superhard composite materials including compounds of carbon and nitrogen deposited on metal and metal nitride, carbide and carbonitride

    DOEpatents

    Wong, M.S.; Li, D.; Chung, Y.W.; Sproul, W.D.; Chu, X.; Barnett, S.A.

    1998-07-07

    A composite material having high hardness comprises a carbon nitrogen compound, such as CN{sub x} where x is greater than 0.1 and up to 1.33, deposited on a metal or metal compound selected to promote deposition of substantially crystalline CN{sub x}. The carbon nitrogen compound is deposited on a crystal plane of the metal or metal compound sufficiently lattice-matched with a crystal plane of the carbon nitrogen compound that the carbon nitrogen compound is substantially crystalline. A plurality of layers of the compounds can be formed in alternating sequence to provide a multi-layered, superlattice coating having a coating hardness in the range of 45--55 GPa, which corresponds to the hardness of a BN coating and approaches that of a diamond coating. 10 figs.

  15. Superhard composite materials including compounds of carbon and nitrogen deposited on metal and metal nitride, carbide and carbonitride

    DOEpatents

    Wong, Ming-Show; Li, Dong; Chung, Yip-Wah; Sproul, William D.; Chu, Xi; Barnett, Scott A.

    1998-01-01

    A composite material having high hardness comprises a carbon nitrogen compound, such as CN.sub.x where x is greater than 0.1 and up to 1.33, deposited on a metal or metal compound selected to promote deposition of substantially crystalline CN.sub.x. The carbon nitrogen compound is deposited on a crystal plane of the metal or metal compound sufficiently lattice-matched with a crystal plane of the carbon nitrogen compound that the carbon nitrogen compound is substantially crystalline. A plurality of layers of the compounds can be formed in alternating sequence to provide a multi-layered, superlattice coating having a coating hardness in the range of 45-55 GPa, which corresponds to the hardness of a BN coating and approaches that of a diamond coating.

  16. Superhard composite materials including compounds of carbon and nitrogen deposited on metal and metal nitride carbide and carbonitride

    DOEpatents

    Wong, Ming-Show; Li, Dong; Chung, Yin-Wah; Sproul, William D.; Chu, Xi; Barnett, Scott A.

    1998-01-01

    A composite material having high hardness comprises a carbon nitrogen compound, such as CN.sub.x where x is greater than 0.1 and up to 1.33, deposited on a metal or metal compound selected to promote deposition of substantially crystalline CN.sub.x. The carbon nitrogen compound is deposited on a crystal plane of the metal or metal compound sufficiently lattice-matched with a crystal plane of the carbon nitrogen compound that the carbon nitrogen compound is substantially crystalline. A plurality of layers of the compounds can be formed in alternating sequence to provide a multi-layered, superlattice coating having a coating hardness in the range of 45-55 GPa, which corresponds to the hardness of a BN coating and approaches that of a diamond coating.

  17. High-efficient thermoelectric materials: The case of orthorhombic IV-VI compounds

    PubMed Central

    Ding, Guangqian; Gao, Guoying; Yao, Kailun

    2015-01-01

    Improving the thermoelectric efficiency is one of the greatest challenges in materials science. The recent discovery of excellent thermoelectric performance in simple orthorhombic SnSe crystal offers new promise in this prospect [Zhao et al. Nature 508, 373 (2014)]. By calculating the thermoelectric properties of orthorhombic IV-VI compounds GeS,GeSe,SnS, and SnSe based on the first-principles combined with the Boltzmann transport theory, we show that the Seebeck coefficient, electrical conductivity, and thermal conductivity of orthorhombic SnSe are in agreement with the recent experiment. Importantly, GeS, GeSe, and SnS exhibit comparative thermoelectric performance compared to SnSe. Especially, the Seebeck coefficients of GeS, GeSe, and SnS are even larger than that of SnSe under the studied carrier concentration and temperature region. We also use the Cahill's model to estimate the lattice thermal conductivities at the room temperature. The large Seebeck coefficients, high power factors, and low thermal conductivities make these four orthorhombic IV-VI compounds promising candidates for high-efficient thermoelectric materials. PMID:26045338

  18. Analytic model of energy-absorption response functions in compound X-ray detector materials.

    PubMed

    Yun, Seungman; Kim, Ho Kyung; Youn, Hanbean; Tanguay, Jesse; Cunningham, Ian A

    2013-10-01

    The absorbed energy distribution (AED) in X-ray imaging detectors is an important factor that affects both energy resolution and image quality through the Swank factor and detective quantum efficiency. In the diagnostic energy range (20-140 keV), escape of characteristic photons following photoelectric absorption and Compton scatter photons are primary sources of absorbed-energy dispersion in X-ray detectors. In this paper, we describe the development of an analytic model of the AED in compound X-ray detector materials, based on the cascaded-systems approach, that includes the effects of escape and reabsorption of characteristic and Compton-scatter photons. We derive analytic expressions for both semi-infinite slab and pixel geometries and validate our approach by Monte Carlo simulations. The analytic model provides the energy-dependent X-ray response function of arbitrary compound materials without time-consuming Monte Carlo simulations. We believe this model will be useful for correcting spectral distortion artifacts commonly observed in photon-counting applications and optimal design and development of novel X-ray detectors.

  19. Photographer: JPL P-21741 C Range: 2.6 million kilometers (1.6 million miles) This picture of Io,

    NASA Technical Reports Server (NTRS)

    1979-01-01

    Photographer: JPL P-21741 C Range: 2.6 million kilometers (1.6 million miles) This picture of Io, taken by Voyager 1, shows the region of the Jovian moon which will be monitored for volcanic eruptions by Voyager 2 during the 'Io movie' sequence. The white and orange patches probably are deposits of sulphur compounds and other volcanic materials. The Voyager 2 pictures of this region will be much more detailed.

  20. Photographer: JPL P-21741 BW Range: 2.6 million kilometers (1.6 million miles) This picture of Io,

    NASA Technical Reports Server (NTRS)

    1979-01-01

    Photographer: JPL P-21741 BW Range: 2.6 million kilometers (1.6 million miles) This picture of Io, taken by Voyager 1, shows the region of the Jovian moon which will be monitored for volcanic eruptions by Voyager 2 during the 'Io movie' sequence. The white and orange patches probably are deposits of sulphur compounds and other volcanic materials. The Voyager 2 pictures of this region will be much more detailed.

  1. Determination of perfluorinated compounds (PFCs) in various foodstuff packaging materials used in the Greek market.

    PubMed

    Zafeiraki, Effrosyni; Costopoulou, Danae; Vassiliadou, Irene; Bakeas, Evangelos; Leondiadis, Leondios

    2014-01-01

    Perfluorinated compounds (PFCs) are used in food packaging materials as coatings/additives for oil and moisture resistance. In the current study, foodstuff-packaging materials collected from the Greek market, made of paper, paperboard or aluminum foil were analyzed for the determination of PFCs. For the analysis of the samples, pressurized liquid extraction (PLE), liquid chromatography–tandem mass spectrometry (LC–MS/MS) and isotope dilution method were applied to develop a specific and sensitive method of analysis for the quantification of 12 PFCs: perfluorobutanoic acid (PFBA), perfluoropentanoic acid (PFPeA), perfluorohexanoic acid (PFHxA), perfluoroheptanoic acid (PFHpA), perfluorooctanoic acid (PFOA), perfluorononanoic acid (PFNA), perfluorodecanoic acid (PFDA), perfluoroundecanoic acid (PFUnDA), perfluorododecanoic acid (PFDoA), perfluorobutane sulfonate (PFBS), perfluorohexane sulfonate (PFHxS) and perfluorooctane sulfonate (PFOS) and the qualitative detection of 5 more: perfluorotridecanoic acid (PFTrDA), perfluorotetradecanoic acid (PFTeDA), perflyohexadecanoic acid (PFHxDA), perfluorooctadecanoic acid (PFODA) and perfluorodecane sulfonate (PFDS). No PFCs were quantified in aluminum foil wrappers, baking paper materials or beverage cups. PFTrDA, PFTeDA and PFHxDA were detected in fast food boxes. In the ice cream cup sample only PFHxA was found. On the other hand, several PFCs were quantified and detected in fast food wrappers, while the highest levels of PFCs were found in the microwave popcorn bag. PFOA and PFOS were not detected in any of the samples. Compared to other studies from different countries, very low concentrations of PFCs were detected in the packaging materials analyzed. Our results suggest that probably no serious danger for consumers’ health can be associated with PFCs contamination of packaging materials used in Greece.

  2. Volatile compounds originating from mixed microbial cultures on building materials under various humidity conditions.

    PubMed

    Korpi, A; Pasanen, A L; Pasanen, P

    1998-08-01

    We examined growth of mixed microbial cultures (13 fungal species and one actinomycete species) and production of volatile compounds (VOCs) in typical building materials in outside walls, separating walls, and bathroom floors at various relative humidities (RHs) of air. Air samples from incubation chambers were adsorbed on Tenax TA and dinitrophenylhydrazine cartridges and were analyzed by thermal desorption-gas chromatography and high-performance liquid chromatography, respectively. Metabolic activity was measured by determining CO2 production, and microbial concentrations were determined by a dilution plate method. At 80 to 82% RH, CO2 production did not indicate that microbial activity occurred, and only 10% of the spores germinated, while slight increases in the concentrations of some VOCs were detected. All of the parameters showed that microbial activity occurred at 90 to 99% RH. The microbiological analyses revealed weak microbial growth even under drying conditions (32 to 33% RH). The main VOCs produced on the building materials studied were 3-methyl-1-butanol, 1-pentanol, 1-hexanol, and 1-octen-3-ol. In some cases fungal growth decreased aldehyde emissions. We found that various VOCs accompany microbial activity but that no single VOC is a reliable indicator of biocontamination in building materials.

  3. Screening of halogenated aromatic compounds in some raw material lots for an aluminium recycling plant.

    PubMed

    Sinkkonen, Seija; Paasivirta, Jaakko; Lahtiperä, Mirja; Vattulainen, Antero

    2004-05-01

    Four samples of scrap raw materials for an aluminium recycling plant were screened for the occurrence of persistent halogenated aromatic compounds. The samples contained waste from handling of electric and electronic plastics, filter dust from electronic crusher, cyclone dust from electronic crusher and light fluff from car shredder. In our screening analyses, brominated flame retardants were observed in all samples. Polybrominated diphenyl ethers (PBDE) were identified in all samples in amounts of 245-67450 ng/g. The major PBDE congeners found were decabromo- and pentabromodiphenyl ethers. 1,1-bis(2,4,6-tribromophenoxy)ethane, hexabromobenzene, ethyl-pentabromobenzene, tetrabromobisphenol-A, pentabromotoluene and dimethyl tetrabromobenzene were observed in all scrap samples. The concentrations of PCBs, PCNs (polychlorinated naphthalenes) and nona- to undecachlorinated terphenyls in some of these scrap samples were remarkably high.

  4. Volatile Organic Compound (VOC) emissions from feedlot pen surface materials as affected by within pen location, moisture, and temperature

    Technology Transfer Automated Retrieval System (TEKTRAN)

    A laboratory study was conducted to evaluate the effects of pen location, moisture, and temperature on emissions of volatile organic compounds (VOC) from surface materials obtained from feedlot pens where beef cattle were fed a diet containing 30% wet distillers grain plus solubles. Surface material...

  5. Performance study of compounded biocover material for methane removal based on cattle manure compost.

    PubMed

    Wei, Wenping; Deng, Hui; Li, Guoxue; Wang, Xue; Lu, Jianjiang

    2016-01-01

    Methane is the second most significant greenhouse gas. Landfill cover soils play an important role in mitigation of methane emission from critical sources - Landfills. In this study, methane removal biocover materials based on cattle manure compost (CMC) were constructed and its performance was investigated. When comparing CH4 removal abilities of sand (S), clay soil (CS), paddy soil (PS) and CMC, CMC was the most effective biocover material for the reduction of methane emission. The maximum removal rate (Vmax) and half saturation constant (Km) of CMC peaked at 3451.25 ± 18.57 μg g(-1) h(-1) and 3.67 ± 0.02 × 10(5) ppm, respectively, which are higher than those in previous studies. Thereafter, three compounded biocover materials (CBMs) were established based on the mixture of CMC and other three materials (ratio of 2:8). The rate of the three CBMs was enhanced by 13.56, 13.27 and 16.42 times, respectively, more than the S, CS and PS by adding CMC. Saturated water content of 80% and 35 °C were found to be the optimum moisture and temperature, respectively, for CBMs. Analysis of community diversity using terminal restriction fragment length polymorphism (T-RFLP) showed that the diversity and evenness indexes of the CBMs decreased after adding CMC; Type I methanotroph was the most dominated methanotroph in the CBMs. CMC not only influenced bacterial community but also improved nutrient and CH4 removal capacity of CBMs. All results showed that CMC and CBMs could effectively remove CH4, and the screening and construction of CBMs are important for decreasing CH4 emission.

  6. A Statistical Learning Framework for Materials Science: Application to Elastic Moduli of k-nary Inorganic Polycrystalline Compounds

    NASA Astrophysics Data System (ADS)

    de Jong, Maarten; Chen, Wei; Notestine, Randy; Persson, Kristin; Ceder, Gerbrand; Jain, Anubhav; Asta, Mark; Gamst, Anthony

    2016-10-01

    Materials scientists increasingly employ machine or statistical learning (SL) techniques to accelerate materials discovery and design. Such pursuits benefit from pooling training data across, and thus being able to generalize predictions over, k-nary compounds of diverse chemistries and structures. This work presents a SL framework that addresses challenges in materials science applications, where datasets are diverse but of modest size, and extreme values are often of interest. Our advances include the application of power or Hölder means to construct descriptors that generalize over chemistry and crystal structure, and the incorporation of multivariate local regression within a gradient boosting framework. The approach is demonstrated by developing SL models to predict bulk and shear moduli (K and G, respectively) for polycrystalline inorganic compounds, using 1,940 compounds from a growing database of calculated elastic moduli for metals, semiconductors and insulators. The usefulness of the models is illustrated by screening for superhard materials.

  7. A Statistical Learning Framework for Materials Science: Application to Elastic Moduli of k-nary Inorganic Polycrystalline Compounds

    PubMed Central

    de Jong, Maarten; Chen, Wei; Notestine, Randy; Persson, Kristin; Ceder, Gerbrand; Jain, Anubhav; Asta, Mark; Gamst, Anthony

    2016-01-01

    Materials scientists increasingly employ machine or statistical learning (SL) techniques to accelerate materials discovery and design. Such pursuits benefit from pooling training data across, and thus being able to generalize predictions over, k-nary compounds of diverse chemistries and structures. This work presents a SL framework that addresses challenges in materials science applications, where datasets are diverse but of modest size, and extreme values are often of interest. Our advances include the application of power or Hölder means to construct descriptors that generalize over chemistry and crystal structure, and the incorporation of multivariate local regression within a gradient boosting framework. The approach is demonstrated by developing SL models to predict bulk and shear moduli (K and G, respectively) for polycrystalline inorganic compounds, using 1,940 compounds from a growing database of calculated elastic moduli for metals, semiconductors and insulators. The usefulness of the models is illustrated by screening for superhard materials. PMID:27694824

  8. EDITORIAL: New materials with high spin polarization: half-metallic Heusler compounds

    NASA Astrophysics Data System (ADS)

    Felser, Claudia; Hillebrands, Burkard

    2007-03-01

    The development of magnetic Heusler compounds, specifically designed as materials for spintronic applications, has made tremendous progress in the very recent past [1-21]. Heusler compounds can be made as half-metals, showing a high spin polarization of the conduction electrons of up to 100% [1]. These materials are exceptionally well suited for applications in magnetic tunnel junctions acting, for example, as sensors for magnetic fields. The tunnelling magneto-resistance (TMR) effect is the relative change in the electrical resistance upon application of a small magnetic field. Tunnel junctions with a TMR effect of 580% at 4 K were reported by the group of Miyazaki and Ando [1], consisting of two Co2MnSi Heusler electrodes. High Curie temperatures were found in Co2 Heusler compounds with values up to 1120 K in Co2FeSi [2]. The latest results are for a TMR device made from the Co2FeAl0.5Si0.5 Heusler compound and working at room temperature with a TMR effect of 174% [3]. The first significant magneto-resistance effect was discovered in Co2Cr0.6Fe0.4Al (CCFA) in Mainz [4]. With the classical Heusler compound CCFA as one electrode, the record TMR effect at 4 K is 240% [5]. Positive and negative TMR values at room temperature utilizing magnetic tunnel junctions with one Heusler compound electrode render magnetic logic possible [6]. Research efforts exist, in particular, in Japan and in Germany. The status of research as of winter 2005 was compiled in a recent special volume of Journal of Physics D: Applied Physics [7-20]. Since then specific progress has been made on the issues of (i) new advanced Heusler materials, (ii) advanced characterization, and (iii) advanced devices using the new materials. In Germany, the Mainz and Kaiserslautern based Research Unit 559 `New Materials with High Spin Polarization', funded since 2004 by the Deutsche Forschungsgemeinschaft, is a basic science approach to Heusler compounds, and it addresses the first two topics in particular

  9. Bis[2,6-bis-(1H-pyrazol-1-yl)pyridine]-deca-kis-(μ2-3-nitro-benzoato)bis-(3-nitro-benzoato)tetra-dysprosium(III): a linear tetra-nuclear dysprosium compound based on mixed N- and O-donor ligands.

    PubMed

    Hua, Rong; Wu, Xiao-Liu; Li, Jin-Ying

    2014-05-01

    The title compound, [Dy4(C7H4NO4)12(C11H9N5)2] or Dy4(L1)12(L2)2, where HL1 = 3-nitro-benzoic acid and HL2 = 2,6-bis-(1H-pyrazol-1-y1)pyridine, is a linear tetra-nuclear complex possessing inversion symmetry. The two central inversion-related Dy(III) atoms are seven-coordinate, DyO7, with a monocapped triangular-prismatic geometry. The outer two Dy(III) atoms are eight-coordinate, DyO5N3, with a bicapped triangular-prismatic geometry. The outer adjacent Dy(III) atoms are bridged by three L1(-) carboxyl-ate groups, while the inner inversion-related Dy(III) atoms are bridged by four L1(-) carboxyl-ate groups. The L2 ligands are terminally coordinated to the outer Dy(III) atoms in a tridentate manner. In the crystal, mol-ecules are linked via C-H⋯O hydrogen bonds, forming a two-dimensional network parallel to (001). Two carboxyl-ate O atoms, and N and O atoms of three nitro groups, are disordered over two positions, with a refined occupancy ratio of 0.552 (6):0.448 (6).

  10. Heteroaromatic organic compound with conjugated multi-carbonyl as cathode material for rechargeable lithium batteries

    PubMed Central

    Lv, Meixiang; Zhang, Fen; Wu, Yiwen; Chen, Mujuan; Yao, Chunfeng; Nan, Junmin; Shu, Dong; Zeng, Ronghua; Zeng, Heping; Chou, Shu-Lei

    2016-01-01

    The heteroaromatic organic compound, N,N’-diphenyl-1,4,5,8-naphthalenetetra- carboxylic diimide (DP-NTCDI-250) as the cathode material of lithium batteries is prepared through a simple one-pot N-acylation reaction of 1,4,5,8-naphthalenetetra-carboxylic dianhydride (NTCDA) with phenylamine (PA) in DMF solution followed by heat treatment in 250 °C. The as prepared sample is characterized by the combination of elemental analysis, NMR, FT-IR, TGA, XRD, SEM and TEM. The electrochemical measurements show that DP-NTCDI-250 can deliver an initial discharge capacity of 170 mAh g−1 at the current density of 25 mA g−1. The capacity of 119 mAh g−1 can be retained after 100 cycles. Even at the high current density of 500 mA g−1, its capacity still reaches 105 mAh g−1, indicating its high rate capability. Therefore, the as-prepared DP-NTCDI-250 could be a promising candidate as low cost cathode materials for lithium batteries. PMID:27064938

  11. Progress Report 2011: Understanding compound phase transitions in Heusler alloy giant magnetocaloric materials

    SciTech Connect

    Stadler, Shane

    2011-12-13

    Our goal is to gain insight into the fundamental physics that is responsible for magnetocaloric effects (MCE) and related properties at the atomic level. We are currently conducting a systematic study on the effects of atomic substitutions in Ni2MnGa-based alloys, and also exploring related full- and half-Heusler alloys, for example Ni-Mn-X (X=In, Sn, Sb), that exhibit a wide variety of interesting and potentially useful physical phenomena. It is already known that the magnetocaloric effect in the Heusler alloys is fundamentally connected to other interesting phenomena such as shape-memory properties. And the large magnetic entropy change in Ni2Mn0.75Cu0.25Ga has been attributed to the coupling of the first-order, martensitic transition with the second-order ferromagnetic paramagnetic (FM-PM) transition. Our research to this point has focused on understanding the fundamental physics at the origin of these complex, compound phase transitions, and the novel properties that emerge. We synthesize the materials using a variety of techniques, and explore their material properties through structural, magnetic, transport, and thermo-magnetic measurements.

  12. Wall ablation of heated compound-materials into non-equilibrium discharge plasmas

    NASA Astrophysics Data System (ADS)

    Wang, Weizong; Kong, Linghan; Geng, Jinyue; Wei, Fuzhi; Xia, Guangqing

    2017-02-01

    The discharge properties of the plasma bulk flow near the surface of heated compound-materials strongly affects the kinetic layer parameters modeled and manifested in the Knudsen layer. This paper extends the widely used two-layer kinetic ablation model to the ablation controlled non-equilibrium discharge due to the fact that the local thermodynamic equilibrium (LTE) approximation is often violated as a result of the interaction between the plasma and solid walls. Modifications to the governing set of equations, to account for this effect, are derived and presented by assuming that the temperature of the electrons deviates from that of the heavy particles. The ablation characteristics of one typical material, polytetrafluoroethylene (PTFE) are calculated with this improved model. The internal degrees of freedom as well as the average particle mass and specific heat ratio of the polyatomic vapor, which strongly depends on the temperature, pressure and plasma non-equilibrium degree and plays a crucial role in the accurate determination of the ablation behavior by this model, are also taken into account. Our assessment showed the significance of including such modifications related to the non-equilibrium effect in the study of vaporization of heated compound materials in ablation controlled arcs. Additionally, a two-temperature magneto-hydrodynamic (MHD) model accounting for the thermal non-equilibrium occurring near the wall surface is developed and applied into an ablation-dominated discharge for an electro-thermal chemical launch device. Special attention is paid to the interaction between the non-equilibrium plasma and the solid propellant surface. Both the mass exchange process caused by the wall ablation and plasma species deposition as well as the associated momentum and energy exchange processes are taken into account. A detailed comparison of the results of the non-equilibrium model with those of an equilibrium model is presented. The non-equilibrium results

  13. Alkaline earth lead and tin compounds Ae2Pb, Ae2Sn, Ae = Ca, Sr, Ba, as thermoelectric materials.

    PubMed

    Parker, David; Singh, David J

    2013-10-01

    We present a detailed theoretical study of three alkaline earth compounds Ca2Pb, Sr2Pb and Ba2Pb, which have undergone little previous study, calculating electronic band structures and Boltzmann transport and bulk moduli using density functional theory. We also study the corresponding tin compounds Ca2Sn, Sr2Sn and Ba2Sn. We find that these are all narrow band gap semiconductors with an electronic structure favorable for thermoelectric performance, with substantial thermopowers for the lead compounds at temperature ranges from 300 to 800 K. For the lead compounds, we further find very low calculated bulk moduli-roughly half of the values for the lead chalcogenides, suggestive of soft phonons and hence low lattice thermal conductivity. All these facts indicate that these materials merit experimental investigation as potential high performance thermoelectrics. We find good potential for thermoelectric performance in the environmentally friendly stannide materials, particularly at high temperature.

  14. Alkaline earth lead and tin compounds Ae2Pb, Ae2Sn, Ae=Ca,Sr,Ba, as thermoelectric materials

    SciTech Connect

    Parker, David S; Singh, David J

    2013-01-01

    We present a detailed theoretical study of three alkaline earth compounds Ca2Pb, Sr2Pb and Ba2Pb, which have undergone little previous study, calculating electronic band structures and Boltzmann transport and bulk moduli using density functional theory. We also study the corresponding tin compounds Ca2 Sn, Sr2 Sn and Ba2 Sn. We find that these are all narrow band gap semiconductors with an electronic structure favorable for thermoelectric performance, with substantial thermopowers for the lead compounds at temperature ranges from 300 to 800 K. For the lead compounds, we further find very low calculated bulk moduli - roughly half of the values for the lead chalcogenides, suggestive of soft phonons and hence low lattice thermal conductivity. All these facts indicate that these materials merit experimental investigation as potential high performance thermoelectrics. We find good potential for thermoelectric performance in the environmentally friendly stannide materials, particularly at high temperature.

  15. A new material for selective removal of nitrogen compounds from gasoils towards more efficient HDS processes.

    PubMed

    Macaud, Mathieu; Schulz, Emmanuelle; Vrinat, Michel; Lemaire, Marc

    2002-10-21

    A selective removal of nitrogen compounds from gasoils is proposed, using a recyclable sorbent capable of forming charge-transfer complexes; the selective elimination of nitrogen compounds strongly improves the hydrodesulfurization (HDS) of denitrogenated feed.

  16. Tetratopic phenyl compounds, related metal-organic framework materials and post-assembly elaboration

    DOEpatents

    Farha, Omar K.; Hupp, Joseph T.

    2012-09-11

    Disclosed are tetratopic carboxylic acid phenyl for use in metal-organic framework compounds. These compounds are useful in catalysis, gas storage, sensing, biological imaging, drug delivery and gas adsorption separation.

  17. Tetratopic phenyl compounds, related metal-organic framework materials and post-assembly elaboration

    DOEpatents

    Farha, Omar K; Hupp, Joseph T

    2013-06-25

    Disclosed are tetratopic carboxylic acid phenyl for use in metal-organic framework compounds. These compounds are useful in catalysis, gas storage, sensing, biological imaging, drug delivery and gas adsorption separation.

  18. 2,4-/2,6-Dinitrotoluene mixture

    Integrated Risk Information System (IRIS)

    2,4 - / 2,6 - Dinitrotoluene mixture ; no CASRN Human health assessment information on a chemical substance is included in the IRIS database only after a comprehensive review of toxicity data , as outlined in the IRIS assessment development process . Sections I ( Health Hazard Assessments for Noncar

  19. Hydrothermally carbonized plant materials: patterns of volatile organic compounds detected by gas chromatography.

    PubMed

    Becker, Roland; Dorgerloh, Ute; Helmis, Mario; Mumme, Jan; Diakité, Mamadou; Nehls, Irene

    2013-02-01

    The nature and concentrations of volatile organic compounds (VOCs) in chars generated by hydrothermal carbonization (HTC) is of concern considering their application as soil amendment. Therefore, the presence of VOCs in solid HTC products obtained from wheat straw, biogas digestate and four woody materials was investigated using headspace gas chromatography. A variety of potentially harmful benzenic, phenolic and furanic volatiles along with various aldehydes and ketones were identified in feedstock- and temperature-specific patterns. The total amount of VOCs observed after equilibration between headspace and char samples produced at 270°C ranged between 2000 and 16,000μg/g (0.2-1.6wt.%). Depending on feedstock 50-9000μg/g of benzenes and 300-1800μg/g of phenols were observed. Substances potentially harmful to soil ecology such as benzofurans (200-800μg/g) and p-cymene (up to 6000μg/g in pine wood char) exhibited concentrations that suggest restrained application of fresh hydrochar as soil amendment or for water purification.

  20. Linear and nonlinear optical properties of new materials based on DNA-CTMA and aromatic compounds (Conference Presentation)

    NASA Astrophysics Data System (ADS)

    Lazar, Cosmina Andreea; Kajzar, François; Rau, Ileana; Puntus, Lada N.; Manea, Ana-Maria

    2016-10-01

    In order to find eco-friendly materials for different applications an important research effort was devoted to the materials science in the last decade. A particular attention attracted the deoxyribonucleic acid (DNA). The interest is due to its versatility, biodegradability, abundance and their origin from renewable sources. DNA based new materials, functionalized with hexadecyltrimethylammonium chloride (CTMA) and aromatic compounds were prepared. Solutions with two different concentrations of aromatic compounds were obtained in butanol. The obtained, new complexes were processed into good optical quality thin films by spin coating method. Films were deposited on glass substrates and characterized for their spectroscopic, linear and nonlinear optical properties. The third-order nonlinear optical (NLO) properties of thin films were determined by the optical third-harmonic generation technique at 1 064.2 nm fundamental wavelength. The obtained materials, with improved fluorescence efficiency, present a potential interest for application in photonics.

  1. Atmospheric-Pressure Cold Plasmas Used to Embed Bioactive Compounds in Matrix Material for Active Packaging of Fruits and Vegetables

    NASA Astrophysics Data System (ADS)

    Fernandez, Sulmer; Pedrow, Patrick; Powers, Joseph; Pitts, Marvin

    2009-10-01

    Active thin film packaging is a technology with the potential to provide consumers with new fruit and vegetable products-if the film can be applied without deactivating bioactive compounds.Atmospheric pressure cold plasma (APCP) processing can be used to activate monomer with concomitant deposition of an organic plasma polymerized matrix material and to immobilize a bioactive compound all at or below room temperature.Aims of this work include: 1) immobilize an antimicrobial in the matrix; 2) determine if the antimicrobial retains its functionality and 3) optimize the reactor design.The plasma zone will be obtained by increasing the voltage on an electrode structure until the electric field in the feed material (argon + monomer) yields electron avalanches. Results will be described using Red Delicious apples.Prospective matrix precursors are vanillin and cinnamic acid.A prospective bioactive compound is benzoic acid.

  2. ENVIRONMENTAL RESEARCH BRIEF: USE OF CATIONIC SURFACTANTS TO MODIFY AQUIFER MATERIALS TO REDUCE THE MOBILITY OF HYDROPHOBIC ORGANIC COMPOUNDS

    EPA Science Inventory

    Cationic surfactants can be used to modify surfaces of soils and subsurface materials to promote sorption of hydrophobic organic compounds (HOC) and retard their migration. For example, cationic surfactants could be injected into an aquifer downgradient from a source of HOC conta...

  3. Novel Fe-Pd/SiO2 catalytic materials for degradation of chlorinated organic compounds in water

    EPA Science Inventory

    Novel reactive materials for catalytic degradation of chlorinated organic compounds in water at ambient conditions have been prepared on the basis of silica-supported Pd-Fe nanoparticles. Nanoscale Fe-Pd particles were synthesized inside porous silica supports using (NH4

  4. Vapor pressures, thermodynamic stability, and fluorescence properties of three 2,6-alkyl naphthalenes.

    PubMed

    Santos, Ana Filipa L O M; Oliveira, Juliana A S A; Ribeiro da Silva, Maria D M C; Monte, Manuel J S

    2016-03-01

    This work reports the experimental determination of relevant thermodynamic properties and the characterization of luminescence properties of the following polycyclic aromatic hydrocarbons (PAHs): 2,6-diethylnaphthalene, 2,6-diisopropylnaphthalene and 2,6-di-tert-butylnaphthalene. The standard (p(o) = 0.1 MPa) molar enthalpies of combustion, ΔcHm(o), of the three compounds were determined using static bomb combustion calorimetry. The vapor pressures of the crystalline phase of 2,6-diisopropylnaphthalene and 2,6-di-tert-butylnaphthalene were measured at different temperatures using the Knudsen effusion method and the vapor pressures of both liquid and crystalline phases of 2,6-diethylnaphthalene were measured by means of a static method. The temperatures and the molar enthalpies of fusion of the three compounds were determined using differential scanning calorimetry. The gas-phase molar heat capacities and absolute entropies of the three 2,6-dialkylnaphthalenes studied were determined computationally. The thermodynamic stability of the compounds in both the crystalline and gaseous phases was evaluated by the determination of the Gibbs energies of formation and compared with the ones reported in the literature for 2,6-dimethylnaphthalene. From fluorescence spectroscopy measurements, the optical properties of the compounds studied and of naphthalene were evaluated in solution and in the solid state.

  5. An Evaluation of Power Law Breakdown in Metals, Alloys, Dispersion Hardened Materials and Compounds

    SciTech Connect

    Lesuer, D.R.; Syn, C.K.; Sherby, O.D.

    1999-10-20

    Creep at high stresses often produces strain rates that exceed those that would be predicted by a power law relationship. In this paper, we examine available high stress creep data for pure metals, solid solution alloys, dispersion strengthened powder metallurgy materials and compounds for power law breakdown (PLB). The results show that, if PLB is observed, then the onset of PLB is generally observed at about {epsilon}/D{sub eff} = 10{sup 13} m{sup -2}, where D{sub eff} is the effective diffusion coefficient incorporating lattice and dislocation pipe diffusion. The common origins of PLB for the various systems studied can be found in the production of excess vacancies by plastic deformation. Anomalous behavior in two pure metals (nickel and tungsten) and a solid solution alloy (Fe-25Cr and Fe-26Cr-1Mo) has been analyzed and provides insight into this excess vacancy mechanism. In metal systems, the onset of PLB is related to a change in the nature of the subgrain structure developed. In the PLB region, subgrains become imperfect containing dislocation tangles adjacent to the sub-boundary, and dislocation cells are evident. The dislocation tangles and cells are the source of excess vacancies and increase the creep rate above that predicted from power law creep. If subgrains do not form then PLB is not observed. In solid solution alloys, in which the dominant deformation resistance results from the interaction of solute atoms with moving dislocations, excess vacancies influence the diffusion of these solute atoms. PLB is not observed in many systems. This is attributed either to the presence of a high equilibrium vacancy concentration (because of a low activation energy for vacancy formation) or to the inability to form subgrains.

  6. A study on the formation of solid state nanoscale materials using polyhedral borane compounds

    NASA Astrophysics Data System (ADS)

    Romero, Jennifer V.

    The formation of boron containing materials using a variety of methods was explored. The pyrolysis of a metal boride precursor solution can be accomplished using a one-source method by combining TiCl4, B10H 14 and CH3CN in one reaction vessel and pyrolyzing it at temperatures above 900 °C. Amorphous dark blue colored films were obtained after the pyrolysis reactions. Well-defined spherical shaped grains or particles were observed by SEM. The amorphous films generated contained titanium, however, the determination of the boron content of the films was inconclusive. This one pot method making metal boride thin films has the advantage of being able to dictate the stoichiometry of the reactants. Another part of this work represents the first report of both the use of metal boride materials and the use of a titanium-based compound for the formation of nanotubes. This method provides a facile method for generating well-formed boron-containing carbon nanotubes in a "one-pot" process through an efficient aerosol process. The formation of metal boride corrosion resistant layers was also explored. It was shown that metallic substrates can be effectively boronized using paste mixtures containing boron carbide and borax. The formation of a Fe4B 2 iron boride phase was achieved, however, this iron boride phase does not give enough corrosion protection. The formation of a corrosion resistant metal boride coating with strong adhesion was accomplished by boronization of a thermal sprayed nickel layer on the surface of steel. Surfactants were explored as possible nanoreactors in which metal boride nanoparticles could be formed to use as nanotube growth catalyst via room temperature reaction. Different surfactants were used, but none of them successfully generated very well dispersed metal boride nanoparticles. Nanoparticles with varying shapes and sizes were generated which were highly amorphous. The carboxylic acid derivative of closo-C2B 10 cages was explored as a ligand in the

  7. Metabolism of 2,6-dinitrotoluene in male Wistar rat.

    PubMed

    Mori, M; Kawajiri, T; Sayama, M; Taniuchi, Y; Miyahara, T; Kozuka, H

    1989-07-01

    1. Unchanged 2,6-dinitrotoluene (2,6-DNT), 2-amino-6-nitrotoluene, 2,6-dinitrobenzyl alcohol, 2-amino-6-nitrobenzyl alcohol, conjugated 2,6-dinitrobenzyl alcohol and conjugated 2-amino-6-nitrobenzyl alcohol were detected in urine of male Wistar rats dosed with 2,6-DNT. The major metabolite was conjugated 2,6-dinitrobenzyl alcohol, which accounted for about 1.5% of the dose. 2. Unchanged 2,6-DNT, 2-amino-6-nitrotoluene, 2,6-dinitrobenzyl alcohol, and conjugates of 2,6-dinitrobenzyl alcohol, 2-amino-6-nitrotoluene and 2,6-dinitrobenzaldehyde were detected in the bile of rats dosed with 2,6-DNT. The major metabolite was conjugated 2,6-dinitrobenzyl alcohol, which accounted for 30% of the dose. Conjugates of 2,6-dinitrobenzyl alcohol (major) and 2,6-dinitrobenzaldehyde (minor) were common biliary metabolites in rats dosed with 2,6-dinitrobenzyl alcohol or 2,6-dinitrobenzaldehyde. 3. 2,6-Dinitrobenzyl alcohol and 2,6-dinitrobenzaldehyde were detected by incubating bile from rats given 2,6-DNT with rat intestinal contents under N2. 4. Incubation of 2,6-DNT with hepatic microsomal preparations gave 2,6-dinitrobenzyl alcohol. Incubation of 2,6-dinitrobenzyl alcohol with microsomal plus cytosol preparations gave 2,6-dinitrobenzaldehyde. Incubation of 2,6-dinitrobenzaldehyde with cytosol preparations gave 2,6-dinitrobenzyl alcohol and 2,6-dinitrobenzoic acid. The activities of 2,6-DNT oxidation to 2,6-dinitrobenzyl alcohol, 2,6-dinitrobenzyl alcohol oxidation to 2,6-dinitrobenzaldehyde, 2,6-dinitrobenzaldehyde oxidation to 2,6-dinitrobenzoic acid, and 2,6-dinitrobenzaldehyde reduction to 2,6-dinitrobenzyl alcohol were 22.0, 4.7, 1.3, and 23.3 nmol formed/g liver per min, respectively. 5. These results indicate that 2,6-dinitrobenzaldehyde, an intermediary metabolite of 2,6-DNT in male Wistar rats, is produced either by oxidation of 2,6-DNT in the liver, or by oxidation of 2,6-dinitrobenzyl alcohol formed by hydrolysis of 2,6-dinitrobenzyl alcohol conjugates excreted in the

  8. Encapsulation of a model compound in pectin delays its release from a biobased polymeric material

    Technology Transfer Automated Retrieval System (TEKTRAN)

    A model compound was encapsulated in pectin and then extruded with thermoplastic starch to form a composite. The intended product was a food-contact tray made of biobased polymers infused with an anti-microbial agent; however, caffeine was used as the model compound in the preliminary work. The mode...

  9. [Analysis of C4 fluoride compounds in alkylation materials by gas chromatography/flame ionization detection (GC/FID)].

    PubMed

    Han, Jianghua; Yang, Haiying

    2004-09-01

    A method for the analysis of C4 fluoride compounds in alkylation materials was developed by GC/FID. In order to confirm the presence of C4 fluoride compounds in alkylation materials, 1-fluorobutane, 2-fluorobutane and 2-fluoro-2-methylpropane were synthesized and analysed by GC/FID, gas chromatography/atomic emission detection (GC/AED) and gas chromatography/mass spectrometry (GC/MS). The results showed that only 2-fluoro-2-methylpropane existed in the alkylation materials. Based on the properties of element response on GC/AED, the calibration factors of C4 fluoride compounds on GC/FID were calculated. The analysis was performed on OV-225 (50 m x 0.25 mm i. d. x 0.25 microm) and SE-54 (44 m x 0.22 mm i. d. x 0.25 microm) columns, which were connected in series. FID was used as the detector. In quantitative analysis of the alkylation materials the methods of calibration normalization and indirect external standard were suggested. The calibration curves were linear (r = 0.992) in the concentration range of 156 - 700 microL/L. The minimum detection limit of 2-fluoro-2-methylpropane in real samples was 150 microL/L (S/N = 3). The method is simple, reproducible and easy to be applied. The other components in the alkylation materials can also be analyzed if the calibration normalization method is used.

  10. Pilot study on the contamination of drinking water by organotin compounds from PVC materials.

    PubMed

    Sadiki, A I; Williams, D T; Carrier, R; Thomas, B

    1996-06-01

    Raw and treated water samples and tap water samples from four to six houses located on distribution lines where PVC pipe/tubing had been recently installed were collected in five Canadian municipalities for the analysis of organotin compounds. After derivatisation with sodium tetraethylborate the ethylated organotin compounds were extracted with hexane and analysed by gas chromatography-microwave induced plasma atomic emission spectrometry using a wavelength (326.234 nm) specific for tin. Organotin compounds, mainly methyltin and dimethyltin at concentrations ranging respectively from 0.5 to 257 ng Sn/L and from 0.5 to 6.5 ng Sn/L, were detected in samples from ten of the twenty-two houses. No organotin compounds were detected in raw water or treated water leaving the treatment plant, indicating that the organotin compounds were leaching into the water from some component of the distribution system.

  11. Determination of perfluorinated compounds in packaging materials and textiles using pressurized liquid extraction with gas chromatography-mass spectrometry.

    PubMed

    Lv, Gang; Wang, Libing; Liu, Shaocong; Li, Shufen

    2009-03-01

    A simultaneous determination method of trace amounts of perfluorinated compounds, such as perfluorooctanoic acid (PFOA) and perfluorooctane sulfonate (PFOS) in packaging materials and textiles, has been developed, using pressurized liquid extraction (PLE) with gas chromatography-mass spectrometry (GC/MS). The perfluorinated compounds were primarily extracted from the samples by a PLE procedure, in which the parameters were optimized by response surface methodology. The solvent was then removed by blowing nitrogen and a silylation step was carried out with N,N-bis(trimethylsilyl)trifluoroacetamide. The silylated compounds were identified and quantified by GC/MS. The proposed method was applied to determine the PFOA and PFOS in polytetrafluoroethylene packaging materials and textiles, where the detection limits of the two compounds were 1.6 and 13.9 ng mL(-1), respectively. The results showed that the concentrations of PFOA and PFOS in the packaging materials and textiles ranged from 17.5 to 45.9 and 33.7 to 81.3 ng g(-1), respectively.

  12. Excellent magnetocaloric properties in RE2Cu2Cd (RE = Dy and Tm) compounds and its composite materials

    PubMed Central

    Zhang, Yikun; Yang, Yang; Xu, Xiao; Geng, Shuhua; Hou, Long; Li, Xi; Ren, Zhongming; Wilde, Gerhard

    2016-01-01

    The magnetic properties and magnetocaloric effect (MCE) of ternary intermetallic RE2Cu2Cd (RE = Dy and Tm) compounds and its composite materials have been investigated in detail. Both compounds undergo a paramagnetic to ferromagnetic transition at its own Curie temperatures of TC ~ 48.5 and 15 K for Dy2Cu2Cd and Tm2Cu2Cd, respectively, giving rise to the large reversible MCE. An additionally magnetic transition can be observed around 16 K for Dy2Cu2Cd compound. The maximum values of magnetic entropy change (−ΔSMmax) are estimated to be 17.0 and 20.8 J/kg K for Dy2Cu2Cd and Tm2Cu2Cd, for a magnetic field change of 0–70 kOe, respectively. A table-like MCE in a wide temperature range of 10–70 K and enhanced refrigerant capacity (RC) are achieved in the Dy2Cu2Cd - Tm2Cu2Cd composite materials. For a magnetic field change of 0–50 kOe, the maximum improvements of RC reach 32% and 153%, in comparison with that of individual compound Dy2Cu2Cd and Tm2Cu2Cd. The excellent MCE properties suggest the RE2Cu2Cd (RE = Dy and Tm) and its composite materials could be expected to have effective applications for low temperature magnetic refrigeration. PMID:27666022

  13. Overview of recent magnetic studies of high T{sub c} cuprate parent compounds and related materials

    SciTech Connect

    Johnston, D.C.; Ami, T.; Borsa, F.

    1995-12-01

    Recent studies of the magnetic properties of several high superconducting transition temperature (T{sub c}) cuprate parent compounds and related materials will be reviewed. The observations of a Heisenberg to XY-like crossover upon cooling below {approximately}300K towards the Neel temperature T{sub N} = 257 K and a subsequent magnetic field-induced XY-like to Ising-like crossover near TN in single crystals of the K{sub 2}NiF{sub 4} type spin 1/2 model compound Sr{sub 2}CuO{sub 2}Cl{sub 2} will be described.

  14. The release of cytokinin-like compounds from Gingko biloba leaf material during composting.

    PubMed

    Arthur, G D.; Jäger, A K.; Van Staden, J

    2001-02-01

    Leachate extracts from senescent Gingko biloba leaf compost, separated by paper chromatography, and analyzed for biological activity using the soybean callus bioassay indicated that cytokinin-like compounds which co-eluted with zeatin and/or dihydrozeatin are released from decomposing leaves. Both leachate and leaf compost extracts obtained in the 5th month of composting were fractionated using HPLC. A cytokinin-like compound, which co-eluted with iso-pentenyladenosine was detected.

  15. The agar diffusion scratch assay - A novel method to assess the bioactive and cytotoxic potential of new materials and compounds

    PubMed Central

    Pusnik, Mascha; Imeri, Minire; Deppierraz, Grégoire; Bruinink, Arie; Zinn, Manfred

    2016-01-01

    A profound in vitro evaluation not only of the cytotoxic but also of bioactive potential of a given compound or material is crucial for predicting potential effects in the in vivo situation. However, most of the current methods have weaknesses in either the quantitative or qualitative assessment of cytotoxicity and/or bioactivity of the test compound. Here we describe a novel assay combining the ISO 10993-5 agar diffusion test and the scratch also termed wound healing assay. In contrast to these original tests this assay is able to detect and distinguish between cytotoxic, cell migration modifying and cytotoxic plus cell migration modifying compounds, and this at higher sensitivity and in a quantitative way. PMID:26861591

  16. Thermal desorption-gas chromatography for the determination of emission of volatile organic compounds from furnishing materials.

    PubMed

    Igielska, B; Wiglusz, R; Jarnuszkiewicz, I

    1995-01-01

    In order to determine volatile organic compounds (VOC) released from the building and furnishing materials gas chromatography with air samples enrichment on Tenax TA and thermal desorption was used. The results obtained were compared with the results of air samples enrichment on active carbon with carbon disulfide extraction. To the thermal desorption the home made device, a similar to device developed at Research Triangle Institute (USA), was used. The both methods of the air samples enrichment with thermal desorption or carbon disulfide extraction showed that the emission of the volatile organic compounds from the PVC floor covering is very low within the range from 0.01 to 0.03 mg/m2.h. Thermal desorption technique allows to detect a larger number of compounds in trace levels.

  17. Inorganic compounds for passive solar energy storage: Solid-state dehydration materials and high specific heat materials

    NASA Astrophysics Data System (ADS)

    Struble, L. J.; Brown, P. W.

    1986-04-01

    Two classes of hydrated inorganic salts have been studied to assess their potential as materials for passive solar energy storage. The materials are part of the quaternary system CaO-Al2O3-SO3-H2O and related chemical systems, and the two classes are typified by ettringite, a trisubstituted salt, and Friedel's salt, a monosubstituted salt. The trisubstituted salts were studied for their possible application in latent heat storage, utilizing a low-temperature dehydration reaction, and both classes were studies for their application in sensible heat storage. In order to assess their potential for energy storage, the salts have been synthesized, characterized by several analytical techniques, and thermal properties measured. The dehydration data of that the trisubstituted salts vary somewhat with chemical composition, with the temperature of the onset of dehydration ranging from 6(0)C to 33(0)C, and enthalpy changes on dehydration ranging from 60 to 200 cal/g. Heat capacity is less variable with composition; values for the trisubstituted phases are 30 cal/g/(0)C and for the monosubstituted phases between 0.23 and 0.28 cal/g/(0)C. Preliminary experiments indicate that the dehydration is reversible, and suggest that the materials might have additional potential as solar desiccant materials. These thermal data demonstrate the trisubstituted salts have potential as latent heat storage materials, and that both classes of salts have potential as sensible heat storage materials.

  18. Graphene-Based Materials as Solid Phase Extraction Sorbent for Trace Metal Ions, Organic Compounds, and Biological Sample Preparation.

    PubMed

    Ibrahim, Wan Aini Wan; Nodeh, Hamid Rashidi; Sanagi, Mohd Marsin

    2016-07-03

    Graphene is a new carbon-based material that is of interest in separation science. Graphene has extraordinary properties including nano size, high surface area, thermal and chemical stability, and excellent adsorption affinity to pollutants. Its adsorption mechanisms are through non-covalent interactions (π-π stacking, electrostatic interactions, and H-bonding) for organic compounds and covalent interactions for metal ions. These properties have led to graphene-based material becoming a desirable adsorbent in a popular sample preparation technique known as solid phase extraction (SPE). Numerous studies have been published on graphene applications in recent years, but few review papers have focused on its applications in analytical chemistry. This article focuses on recent preconcentration of trace elements, organic compounds, and biological species using SPE-based graphene, graphene oxide, and their modified forms. Solid phase microextraction and micro SPE (µSPE) methods based on graphene are discussed.

  19. Material selection and evaluation of new encapsulation compounds for electric cables for launch support system

    NASA Technical Reports Server (NTRS)

    Ray, Asit K.

    1992-01-01

    Eight urethane compounds were evaluated as possible replacement for the existing encapsulating compoounds for electrical cables for the Launch Support System at Kennedy Space Center (KSC). The existing encapsulating compound, PR-1535, contains the curative MOCA 4-4'-Methylene-BIS (2-chloroaniline), which is a suspect carcinogen and hence may be the subject of further restrictions of its use by the Occupational Safety and Health Administration (OSHA). The samples made in the configuration of cable joints and in the form of disks were evaluated for flammability and hypergolic compatibility. These also underwent accelerated weatherability tests that measured the residual hardness of the exposed samples. Three candidates and the existing compound passed the hardness test. Of these, only one candidate and the existing compound passed the flammability test. The thermal and hydrolytic stability (weatherability) of these samples was studied using thermogravimetric analysis (DSC) techniques. The TMA and DSC data correlated with the residual hardness data; whereas, the TGA data showed no correlation. A hypergolic compatibility test will be conducted on the compound V-356-HE80, which passed both the flammability and accelerated weatherability tests.

  20. The Impact and Oxidation Survival of Selected Meteoritic Compounds: Signatures of Asteroid Organic Material on Planetary Surfaces

    NASA Technical Reports Server (NTRS)

    Cooper, George; Horz, Fred; Oleary, Alanna; Chang, Sherwood

    2013-01-01

    Polar, non-volatile organic compounds may be present on the surfaces (or near surfaces) of multiple Solar System bodies. If found, by current or future missions, it would be desirable to determine the origin(s) of such compounds, e.g., asteroidal or in situ. To test the possible survival of meteoritic compounds both during impacts with planetary surfaces and under subsequent (possibly) harsh ambient conditions, we subjected known meteoritic compounds to relatively high impact-shock pressures and/or to varying oxidizing/corrosive conditions. Tested compounds include sulfonic and phosphonic acids (S&P), polyaromatic hydrocarbons (PAHs) amino acids, keto acids, dicarboxylic acids, deoxy sugar acids, and hydroxy tricarboxylic acids (Table 1). Meteoritic sulfonic acids were found to be relatively abundant in the Murchison meteorite and to possess unusual S-33 isotope anomalies (non mass-dependent isotope fractionations). Combined with distinctive C-S and C-P bonds, the S&P are potential signatures of asteroidal organic material.

  1. Reduced and Oxidized Sulfur Compounds Detected by Evolved Gas Analyses of Materials from Yellowknife Bay, Gale Crater, Mars

    NASA Technical Reports Server (NTRS)

    McAdam, A. C.; Franz, H. B.; Archer, P. D., Jr.; Sutter, B.; Eigenbrode, J. L.; Freissinet, C.; Atreya, S. K.; Bish, D. L.; Blake, D. F.; Brunner, A.; Mahaffy, P. R.; Ming, D. W.; Morris, R. V.; Navarro-Gonzalez, R.; Rampe, E. B.; Steele, A.; Wray, J. J.

    2014-01-01

    Sulfate minerals have been directly detected or strongly inferred from several Mars datasets and indicate that aqueous alteration of martian surface materials has occurred. Indications of reduced sulfur phases (e.g., sulfides) from orbital and in situ investigations of martian materials have been fewer in number, but these phases are observed in martian meteorites and are likely because they are common minor phases in basaltic rocks. Here we discuss potential sources for the S-bearing compounds detected by the Mars Science Laboratory (MSL) Sample Analysis at Mars (SAM) instrument’s evolved gas analysis (EGA) experiments.

  2. Investigation of membrane dryers and evaluation of a new ozone scrubbing material for the sampling of organosulphur compounds in air.

    PubMed

    Haberhauer-Troyer, C; Rosenberg, E; Grasserbauer, M

    1999-08-13

    The applicability of two different types of Nafion membrane dryers (based on counter-current flow and desiccant drying) and of a new ozone scrubbing material, polyphenylene sulphide wool (noXon-S), to adsorptive sampling of selected volatile sulphur compounds (methanethiol, dimethyl sulphide, isopropanethiol and isobutanethiol) is investigated at the low ppb (v/v) level (1-5 ppb). No analyte losses occur with either type of dryer at relative humidities (RH) of < or = 50%, while at higher RH values particularly the thiols tend to be lost (between 6 and 32%) even after conditioning. The actual losses depend more on the state of the individual permeation membrane rather than on the type of dryer. NoXon-S is a highly suitable ozone scrubber material for sulphur compounds since it efficiently removes ozone without retainment of the analytes and without the formation of blanks or artefacts from the scrubber material. The combined use of a Nafion membrane dryer and a noXon-S ozone scrubber is thus recommended for artifact-free sampling of sulphur compounds.

  3. Stimulation of Ideas through Compound-Based Bibliometrics: Counting and Mapping Chemical Compounds for Analyzing Research Topics in Chemistry, Physics, and Materials Science.

    PubMed

    Barth, Andreas; Marx, Werner

    2012-12-01

    Counting compounds (rather than papers or citations) offers a new perspective for quantitative analyses of research activities. First of all, we can precisely define (compound-related) research topics and access the corresponding publications (scientific papers as well as patents) as a measure of research activity. We can also establish the time evolution of the publications dealing with specific compounds or compound classes. Moreover, the mapping of compounds by establishing compound-based landscapes has some potential to visualize the compound basis of research topics for further research activities. We have analyzed the rare earth compounds to give an example of a broad compound class. We present the number of the currently existing compounds and of the corresponding publications as well as the time evolution of the papers and patents. Furthermore, we have analyzed the rare earth cuprates (copper oxides) as an example of a narrower compound class to demonstrate the potential of mapping compounds by compound-based landscapes. We have quantified the various element combinations of the existing compounds and revealed all element combinations not yet realized in the synthesis within this compound class. Finally, we have analyzed the quasicrystal compound category as an example of a compound class that is not defined by a specific element combination or a molecular structure.

  4. CHARACTERIZATION OF FINE PARTICLE ASSOCIATED ORGANIC COMPOUNDS: INTERLABORATORY COMPARISON AND DEVELOPMENT OF STANDARD REFERENCE MATERIALS

    EPA Science Inventory

    Organic chemicals adsorbed to fine particulate matter (PM) in the ambient air account for a major component of the mass and include source tracers as well as toxic compounds that may contribute to adverse human health effects. The US EPA has established a PM 2.5 research progr...

  5. Classification of octet AB-type binary compounds using dynamical charges: A materials informatics perspective

    NASA Astrophysics Data System (ADS)

    Pilania, G.; Gubernatis, J. E.; Lookman, T.

    2015-12-01

    The role of dynamical (or Born effective) charges in classification of octet AB-type binary compounds between four-fold (zincblende/wurtzite crystal structures) and six-fold (rocksalt crystal structure) coordinated systems is discussed. We show that the difference in the dynamical charges of the fourfold and sixfold coordinated structures, in combination with Harrison’s polarity, serves as an excellent feature to classify the coordination of 82 sp-bonded binary octet compounds. We use a support vector machine classifier to estimate the average classification accuracy and the associated variance in our model where a decision boundary is learned in a supervised manner. Finally, we compare the out-of-sample classification accuracy achieved by our feature pair with those reported previously.

  6. Classification of octet AB-type binary compounds using dynamical charges: A materials informatics perspective

    PubMed Central

    Pilania, G.; Gubernatis, J. E.; Lookman, T.

    2015-01-01

    The role of dynamical (or Born effective) charges in classification of octet AB-type binary compounds between four-fold (zincblende/wurtzite crystal structures) and six-fold (rocksalt crystal structure) coordinated systems is discussed. We show that the difference in the dynamical charges of the fourfold and sixfold coordinated structures, in combination with Harrison’s polarity, serves as an excellent feature to classify the coordination of 82 sp–bonded binary octet compounds. We use a support vector machine classifier to estimate the average classification accuracy and the associated variance in our model where a decision boundary is learned in a supervised manner. Finally, we compare the out-of-sample classification accuracy achieved by our feature pair with those reported previously. PMID:26631979

  7. Classification of octet AB-type binary compounds using dynamical charges: A materials informatics perspective

    DOE PAGES

    Pilania, G.; Gubernatis, J. E.; Lookman, T.

    2015-12-03

    The role of dynamical (or Born effective) charges in classification of octet AB-type binary compounds between four-fold (zincblende/wurtzite crystal structures) and six-fold (rocksalt crystal structure) coordinated systems is discussed. We show that the difference in the dynamical charges of the fourfold and sixfold coordinated structures, in combination with Harrison’s polarity, serves as an excellent feature to classify the coordination of 82 sp–bonded binary octet compounds. We use a support vector machine classifier to estimate the average classification accuracy and the associated variance in our model where a decision boundary is learned in a supervised manner. Lastly, we compare the out-of-samplemore » classification accuracy achieved by our feature pair with those reported previously.« less

  8. Classification of octet AB-type binary compounds using dynamical charges: A materials informatics perspective

    SciTech Connect

    Pilania, G.; Gubernatis, J. E.; Lookman, T.

    2015-12-03

    The role of dynamical (or Born effective) charges in classification of octet AB-type binary compounds between four-fold (zincblende/wurtzite crystal structures) and six-fold (rocksalt crystal structure) coordinated systems is discussed. We show that the difference in the dynamical charges of the fourfold and sixfold coordinated structures, in combination with Harrison’s polarity, serves as an excellent feature to classify the coordination of 82 sp–bonded binary octet compounds. We use a support vector machine classifier to estimate the average classification accuracy and the associated variance in our model where a decision boundary is learned in a supervised manner. Lastly, we compare the out-of-sample classification accuracy achieved by our feature pair with those reported previously.

  9. Ferric chloride-graphite intercalation compounds as anode materials for Li-ion batteries.

    PubMed

    Wang, Lili; Zhu, Yongchun; Guo, Cong; Zhu, Xiaobo; Liang, Jianwen; Qian, Yitai

    2014-01-01

    Ferric chloride-graphite intercalation compounds (FeCl3 -GICs) with stage 1 and stage 2 structures were synthesized by reacting FeCl3 and expanded graphite (EG) in air in a stainless-steel autoclave. As rechargeable Li-ion batteries, these FeCl3 -GICs exhibit high capacity, excellent cycling stability, and superior rate capability, which could be attributed to their unique intercalation features. This work may enable new possibilities for the fabrication of Li-ion batteries.

  10. Recent progress of magnetocaloric effect and magnetic refrigerant materials of Mn compounds (invited)

    NASA Astrophysics Data System (ADS)

    Wada, H.; Takahara, T.; Katagiri, K.; Ohnishi, T.; Soejima, K.; Yamashita, K.

    2015-05-01

    Magnetocaloric and related properties of Ru and Ni substituted (MnFe)2(PSi) are presented. It is found that Ru and Ni are effective doping elements to reduce the thermal hysteresis of (MnFe)2(PSi). The origin of the thermal hysteresis is discussed on the basis of a thermodynamic model. It is shown that the elastic energy is responsible for the thermal hysteresis. We also show recent developments of the production process of Mn compounds in an industrial scale.

  11. Test methods and reduction of organic pollutant compound emissions from wood-based building and furniture materials.

    PubMed

    Kim, Sumin; Choi, Yoon-Ki; Park, Kyung-Won; Kim, Jeong Tai

    2010-08-01

    This paper reviews different methods for the analysis of formaldehyde and volatile organic compounds (VOCs) from wood-based panel materials for furniture and building interiors and highlights research on reduction of emission from wood-based panels that can adversely affect indoor air quality. In Korea, standard test methods have been developed to determine formaldehyde and VOC emissions from building products, and the Ministry of Environment regulates the use of building materials with pollutant emissions. Desiccator and perforator methods are being used for formaldehyde and the chamber and field and laboratory emission cell (FLEC) methods for VOC and formaldehyde emissions. The VOC analyzer is a suitable pre-test method for application as a total VOC (TVOC) emission test and bake-out is a useful method to reduce TVOC and formaldehyde emissions from furniture materials in indoor environments.

  12. COMPATIBILITY OF NAPLS AND OTHER ORGANIC COMPOUNDS WITH MATERIALS UED IN WELL CONSTRUCTION, SAMPLING, AND REMEDIATION

    EPA Science Inventory

    Structural integrity of well construction, sampling, and remediation materials may be compromised at many hazardous sites by nonaqueous phase liquids (NAPLs) and their dissolved constituents. A literature review of compatibility theory and qualitative field experiences are provid...

  13. REFERENCE MATERIALS AND QUALITY ASSURANCE FOR THE CHARACTERIZATION OF ORGANIC COMPOUNDS IN PARTICULATE MATTER

    EPA Science Inventory

    One of the first environmental matrix Standard Reference Materials (SRMs) developed by the National Institute of Standards and Technology (NIST) for determination of organic species was SRM 1649 Urban Dust, ambient total suspended particulate matter (PM) collected in Washington D...

  14. The true structural periodicities and superspace group descriptions of the prototypical incommensurate composite materials: Alkane/urea inclusion compounds

    NASA Astrophysics Data System (ADS)

    Couzi, Michel; Guillaume, François; Harris, Kenneth D. M.; Palmer, Benjamin A.; Christensen, Kirsten; Collins, Stephen P.

    2016-12-01

    The prototypical family of incommensurate composite materials are the n-alkane/urea inclusion compounds, in which n-alkane guest molecules are arranged in a periodic manner along one-dimensional tunnels in a urea host structure, with an incommensurate relationship between the periodicities of the host and guest substructures along the tunnel. We develop interpretations of the structural periodicities, superspace group descriptions and symmetry properties of the low-temperature phases of n-alkane/urea inclusion compounds, based in part on a high-resolution synchrotron single-crystal X-ray diffraction study of n-nonadecane/urea. Specifically, we prove that, on passing from phase I to phase II, the C-centering of the orthohexagonal unit cell is lost for both the host and guest substructures, and that the symmetries of all phases I, II and III are described completely by (3 + 1)-dimensional superspace groups.

  15. Lithiated ternary compounds for neutron detectors: Material production and device characterization of lithium zinc phosphide and lithium zinc arsenide

    NASA Astrophysics Data System (ADS)

    Montag, Benjamin W.

    There is a need for compact, rugged neutron detectors for a variety of applications including national security and oil well logging. A solid form neutron detector would have a higher efficiency than present day gas filled 3He and 10BF3 detectors, which are standards currently used in the industry today. A sub-branch of the III-V semiconductors is the filled tetrahedral compounds, known as Nowotny-Juza compounds (A IBIICV). These materials are desirable for their cubic crystal structure and semiconducting electrical properties. Originally studied for photonic applications, Nowotny-Juza compounds have not been fully developed and characterized. Nowotny-Juza compounds are being studied as neutron detection materials here, and the following work is a study of LiZnP and LiZnAs material development and device characterization. Precursor binaries and ternary materials of LiZnAs and LiZnP were synthesized in-house in vacuum sealed quartz ampoules with a crucible lining. Synthesized powders were characterized by x-ray diffraction, where lattice constants of 5.751 +/- .001 A and 5.939 +/- .002 A for LiZnP and LiZnAs, respectively, were determined. A static vacuum sublimation in quartz was performed to help purify the synthesized ternary material. The resulting material from the sublimation process showed characteristics of a higher purity ternary compound. Bulk crystalline samples were grown from the purified material. Ingots up to 9.0 mm in diameter and 13.0 mm in length were harvested. Individual samples were characterized for crystallinity on a Bruker AXS Inc. D2 CRYSO, energy dispersive x-ray diffractometer, and a Bruker AXS D8 DISCOVER, high-resolution x-ray diffractometer with a 0.004° beam divergence. High-resolution XRD measurements indicated reasonable out-of-plane and in-plane ordering of LiZnP and LiZnAs crystals. Devices were fabricated from the LiZnP and LiZnAs crystals. Resistivity of devices were determined within the range of 10 6 -- 1011 O cm. Charge

  16. Electrocatalytic Materials and Techniques for the Anodic Oxidation of Various Organic Compounds

    SciTech Connect

    Treimer, Stephen Everett

    2001-01-01

    The focus of this thesis was first to characterize and improve the applicability of Fe(III) and Bi(V) doped PbO2 film electrodes for use in anodic O-transfer reactions of toxic and waste organic compounds, e.g. phenol, aniline, benzene, and naphthalene. Further, they investigated the use of alternative solution/electrode interfacial excitation techniques to enhance the performance of these electrodes for remediation and electrosynthetic applications. Finally, they have attempted to identify a less toxic metal oxide film that may hold promise for future studies in the electrocatalysis and photoelectrocatalysis of O-transfer reactions using metal oxide film electrodes.

  17. Recent progress of magnetocaloric effect and magnetic refrigerant materials of Mn compounds (invited)

    SciTech Connect

    Wada, H. Takahara, T.; Katagiri, K.; Ohnishi, T.; Soejima, K.; Yamashita, K.

    2015-05-07

    Magnetocaloric and related properties of Ru and Ni substituted (MnFe){sub 2}(PSi) are presented. It is found that Ru and Ni are effective doping elements to reduce the thermal hysteresis of (MnFe){sub 2}(PSi). The origin of the thermal hysteresis is discussed on the basis of a thermodynamic model. It is shown that the elastic energy is responsible for the thermal hysteresis. We also show recent developments of the production process of Mn compounds in an industrial scale.

  18. Predicted concentrations in new relocatable classrooms of volatile organic compounds emitted from standard and alternate interior finish materials

    SciTech Connect

    Hodgson, Alfred T.; Fisk, William J.; Shendell, Derek G.; Apte, Michael G.

    2001-07-01

    Relocatable classrooms (RCs) are widely employed by California school districts to satisfy rapidly expanding space requirements due to population growth and class size reduction policies. There is public concern regarding indoor environmental quality (IEQ) in schools, particularly in RCs, but very little data to support or dispel these concerns. Several studies are investigating various aspects of IEQ in California schools. This laboratory-based study focused on evaluating the emissions of toxic and/or odorous volatile organic compounds (VOCs), including formaldehyde and acetaldehyde, from materials used to finish the interiors of new RCs. Furthermore, the study implemented a procedure for VOC source reduction by testing and selecting lower-emitting materials as substitutes for standard materials. In total, 17 standard and alternate floor coverings, wall panels and ceiling panels were quantitatively tested for emissions of VOCs using smallscale environmental chambers. Working with the largest northern California manufacturer of conventional RCs and two school districts, specifications were developed for four new RCs to be produced in early summer 2001. Two of these will be predominantly finished with standard materials. Alternate carpet systems, an alternate wall panel covering and an alternate ceiling panel were selected for the two other RCs based on the results of the laboratory study and considerations of cost and anticipated performance and maintenance. Particular emphasis was placed on reducing the concentrations of VOCs on California agency lists of toxic compounds. Indoor concentrations of toxic and odorous VOCs were estimated for the four classrooms by mass balance using the measured VOC emission factors, exposed surface areas of the materials in the RCs, and three ventilation rate scenarios. Results indicate that reductions in the concentrations of formaldehyde, acetaldehyde phenol, di(ethylene glycol) butyl ether, vinyl acetate, 1,2,4-trimethylbenzene

  19. Lipoic Acid Gold Nanoparticles Functionalized with Organic Compounds as Bioactive Materials

    PubMed Central

    Turcu, Ioana; Zarafu, Irina; Popa, Marcela; Chifiriuc, Mariana Carmen; Bleotu, Coralia; Culita, Daniela; Ghica, Corneliu; Ionita, Petre

    2017-01-01

    Water soluble gold nanoparticles protected by lipoic acid were obtained and further functionalized by standard coupling reaction with 1-naphtylamine, 4-aminoantipyrine, and 4′-aminobenzo-15-crown-5 ether. Derivatives of lipoic acid with 1-naphtylamine, 4-aminoantipyrine, and 4′-aminobenzo-15-crown-5 ether were also obtained and characterized. All these were tested for their antimicrobial activity, as well as for their influence on mammalian cell viability and cellular cycle. In all cases a decreased antimicrobial activity of the obtained bioactive nanoparticles was observed as compared with the organic compounds, proving that a possible inactivation of the bioactive groups could occur during functionalization. However, both the gold nanoparticles as well as the functionalized bioactive nanosystems proved to be biocompatible at concentrations lower than 50 µg/mL, as revealed by the cellular viability and cell cycle assay, demonstrating their potential for the development of novel antimicrobial agents. PMID:28336877

  20. Method for preparing high cure temperature rare earth iron compound magnetic material

    DOEpatents

    Huang, Yuhong; Wei, Qiang; Zheng, Haixing

    2002-01-01

    Insertion of light elements such as H,C, or N in the R.sub.2 Fe.sub.17 (R=rare earth metal) series has been found to modify the magnetic properties of these compounds, which thus become prospective candidates for high performance permanent magnets. The most spectacular changes are increases of the Curie temperature, T.sub.c, of the magnetization, M.sub.s, and of coercivity, H.sub.c, upon interstitial insertion. A preliminary product having a component R--Fe--C,N phase is produced by a chemical route. Rare earth metal and iron amides are synthesized followed by pyrolysis and sintering in an inert or reduced atmosphere, as a result of which, the R--Fe--C,N phases are formed. Fabrication of sintered rare earth iron nitride and carbonitride bulk magnet is impossible via conventional process due to the limitation of nitridation method.

  1. Method for the extraction of the volatile compound salicylic acid from tobacco leaf material.

    PubMed

    Verberne, Marianne C; Brouwer, Nynke; Delbianco, Federica; Linthorst, Huub J M; Bol, John F; Verpoorte, Robert

    2002-01-01

    Salicylic acid (SA) is a signalling compound in plants which is able to induce systemic acquired resistance. In the analysis of SA in plant tissues, the extraction recovery is often very low and variable. This is mainly caused by sublimation of SA, especially during evaporation of organic solvents. Techniques have been designed in order to overcome this problem. In the first part of the extraction procedure, sublimation of SA was prevented by addition of 0.2 M sodium hydroxide. At a later stage of the extraction procedure, sublimation of SA during solvent evaporation was controlled by the addition of a small amount of HPLC eluent. In this way, recoveries in the range of 71-91% for free SA and 65-79% for acid-hydrolysed SA were obtained. Recoveries could be further optimised by the use of an internal standard to correct for volume changes after the addition of the HPLC eluent.

  2. Development of a NIST standard reference material containing thirty volatile organic compounds at 5 nmol/mol in nitrogen.

    PubMed

    Rhoderick, George C; Yen, James H

    2006-05-01

    Primary gravimetric gas cylinder standards containing 30 volatile organic compounds (VOCs) in nitrogen were prepared using a procedure previously developed to prepare gas mixture cylinder standards of VOCs at the 5 nmol/mol level. This set of primary standards was intercompared to existing gas cylinder standards, containing as many as 19 of the 30 volatile organics present in these new primaries, using gas chromatography with a hydrogen flame ionization detector coupled with cryogenic preconcentration. The linear regression analysis showed excellent agreement among the standards for each compound. Similar mixtures containing many of these compounds in treated aluminum gas cylinders have been evaluated over time and have shown stability for as much as 10 years. The development of these 30-component primary standards led to the preparation and certification of a reissue of Standard Reference Material (SRM) 1804 at the nominal amount-of-substance fraction of 5 nmol/mol for each analyte. A lot of 20 cylinders containing the mixture was prepared at NIST following previously demonstrated protocols for preparation of the cylinders. Each cylinder was analyzed against one cylinder from the lot, designated as the "lot standard," for each of the 30 compounds. As a result of the uncertainty analysis, the data showed that rather than declaring the lot homogeneous with a much higher uncertainty, each cylinder could be individually certified. The expanded uncertainty limits ranged from 1.5 to 10% for 28 of the 30 analytes, with two of the analytes having uncertainties as high as 19% in those SRM cylinders certified. Due to stability issues and some high uncertainties for a few analytes in 2 of the samples, 18 of the 20 candidate SRM samples were certified. These volatile organic gas mixtures represent the most complex gas SRMs developed at NIST.

  3. Synthesis and cell imaging applications of fluorescent mono/di/tri-heterocyclyl-2,6-dicyanoanilines.

    PubMed

    Pisal, Mahesh M; Annadate, Ritesh A; Athalye, Meghana C; Kumar, Deepak; Chavan, Subhash P; Sarkar, Dhiman; Borate, Hanumant B

    2017-02-15

    Synthesis of 3,4,5-triheterocyclyl-2,6-dicyanoanilines, starting from heterocyclic aldehydes and 1,2-diheterocycle-substituted ethanones, is described. 2,6-Dicyanoanilines with one or two heterocyclic substituents have also been synthesized. It was found that some of these molecules have selective cell-staining properties useful for cell imaging applications. The compounds 1g, 10f and 11 were found to stain cytoplasm of the cells in contact but not the nucleus while the compound 12 showed affinity to apoptotic cells resulting in blue fluorescence. The cell imaging results with compound 12 were similar to Annexin V-FITC, a known reagent containing recombinant Annexin V conjugated to green-fluorescent FITC dye, used for detection of apoptotic cells. These compounds were found to be non-cytotoxic and have potential application as cell imaging agents.

  4. Volatile organic compounds (VOCs) in surface coating materials: Their compositions and potential as an alternative fuel.

    PubMed

    Dinh, Trieu-Vuong; Choi, In-Young; Son, Youn-Suk; Song, Kyu-Yong; Sunwoo, Young; Kim, Jo-Chun

    2016-03-01

    A sampling system was designed to determine the composition ratios of VOCs emitted from 31 surface coating materials (SCMs). Representative architectural, automotive, and marine SCMs in Korea were investigated. Toluene, ethylbenzene, and xylene were the predominant VOCs. The VOC levels (wt%) from automotive SCMs were significantly higher than those from architectural and marine paints. It was found that target SCMs comprised mainly VOCs with 6-10 carbon atoms in molecules, which could be adsorbed by activated carbon. The saturated activated carbon which had already adsorbed toluene, ethylbenzene, and m-xylene was combusted. The saturated activated carbon was more combustible than new activated carbon because it comprised inflammable VOCs. Therefore, it could be an alternative fuel when using in a "fuelization system". To use the activated carbon as a fuel, a control technology of VOCs from a coating process was also designed and introduced.

  5. Composite materials based on high-modulus compounds for additive technology

    NASA Astrophysics Data System (ADS)

    Grigoriev, M.; Kotelnikov, N.; Buyakova, S.; Kulkov, S.

    2016-07-01

    The effect of adding nanocrystalline ZrO2 and submicron TiC to ultrafine Al2O3 on mechanical properties and the microstructure of the composites developed by hot pressing was investigated. It was shown that by means of hot pressing in argon atmosphere at the sintering temperature of 1500 °C one can obtain the composites of Al2O3-ZrO2-TiC with a fine structure and minimal porosity. It was shown that in the material a multi-scale hierarchical structure is formed, which possesses high physical and mechanical properties: the hardness and fracture toughness was 22 GPa and 5.2 MPa*m1/2, respectively. It has been shown that mechanical properties of the composite are better than those of commercial composites based on aluminum oxide (Al2O3, ZTA, Al2O3-TiC) and are comparable to those of silicon nitride.

  6. Organic compound alteration during hypervelocity collection of carbonaceous materials in aerogel

    NASA Astrophysics Data System (ADS)

    Spencer, M. K.; Clemett, S. J.; Sandford, S. A.; McKay, D. S.; Zare, R. N.

    2009-03-01

    The NASA Stardust mission brought to Earth micron-size particles from the coma of comet 81P/Wild 2 using aerogel, a porous silica material, as the capture medium. A major challenge in understanding the organic inventory of the returned comet dust is identifying, unambiguously, which organic molecules are indigenous to the cometary particles, which are produced from carbon contamination in the Stardust aerogel, and which are cometary organics that have been modified by heating during the particle capture process. Here it is shown that 1) alteration of cometary organic molecules along impact tracks in aerogel is highly dependent on the original particle morphology, and 2) organic molecules on test-shot terminal particles are mostly preserved. These conclusions are based on two-step laser mass spectrometry (L2MS) examinations of test shots with organic-laden particles (both tracks in aerogel and the terminal particles themselves).

  7. Effects of filling material and laser power on the formation of intermetallic compounds during laser-assisted friction stir butt welding of steel and aluminum alloys

    NASA Astrophysics Data System (ADS)

    Fei, Xinjiang; Jin, Xiangzhong; Peng, Nanxiang; Ye, Ying; Wu, Sigen; Dai, Houfu

    2016-11-01

    In this paper, two kinds of materials, Ni and Zn, are selected as filling material during laser-assisted friction stir butt welding of Q235 steel and 6061-T6 aluminum alloy, and their influences on the formation of intermetallic compounds on the steel/aluminum interface of the joints were first studied. SEM was used to analyze the profile of the intermetallic compound layer and the fractography of tensile fracture surfaces. In addition, EDS was applied to investigate the types of the intermetallic compounds. The results indicate that a thin iron-abundant intermetallic compound layer forms and ductile fracture mode occurs when Ni is added, but a thick aluminum-abundant intermetallic compound layer generates and brittle fracture mode occurs when Zn is added. So the tensile strength of the welds with Ni as filling material is greater than that with Zn as filling material. Besides, the effect of laser power on the formation of intermetallic compound layer when Ni is added was investigated. The preheated temperature field produced by laser beam in the cross section of workpiece was calculated, and the tensile strength of the joints at different laser powers was tested. Results show that only when suitable laser power is adopted, can suitable preheating temperature of the steel reach, then can thin intermetallic compound layer form and high tensile strength of the joints reach. Either excessive or insufficient laser power will reduce the tensile strength of the joints.

  8. Band structure and transport studies of half Heusler compound DyPdBi: An efficient thermoelectric material

    NASA Astrophysics Data System (ADS)

    Krishnaveni, S.; Sundareswari, M.; Deshmukh, P. C.; Valluri, S. R.; Roberts, Ken

    2016-05-01

    The discovery of Heusler alloys has revolutionized the research field of intermetallics due to the ease with which one can derive potential candidates for multifunctional applications. During recent years, many half Heusler alloys have been investigated for their thermoelectric properties. The f electron based rare earth ternary half Heusler compound DyPdBi has its f energy levels located close to the Fermi energy level. Other research efforts have emphasized that such materials have good thermoelectric capabilities. We have explored using first principles the electronic band structure of DyPdBi by use of different exchange correlation potentials in the density functional theoretical framework. Transport coefficients that arise in the study of thermoelectric properties of DyPdBi have been calculated and illustrate its potential as an efficient thermoelectric material. Both the theoretically estimated Seebeck coefficient and the power factor agree well with the available experimental results. Our calculations illustrate that it is essential to include spin-orbit coupling in these models of f electron half Heusler materials.

  9. 45 CFR 2.6 - Certification and authentication of records.

    Code of Federal Regulations, 2010 CFR

    2010-10-01

    ... 45 Public Welfare 1 2010-10-01 2010-10-01 false Certification and authentication of records. 2.6 Section 2.6 Public Welfare DEPARTMENT OF HEALTH AND HUMAN SERVICES GENERAL ADMINISTRATION TESTIMONY BY EMPLOYEES AND PRODUCTION OF DOCUMENTS IN PROCEEDINGS WHERE THE UNITED STATES IS NOT A PARTY § 2.6 Certification and authentication of records....

  10. 10 CFR 960.4-2-6 - Dissolution.

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... 10 Energy 4 2011-01-01 2011-01-01 false Dissolution. 960.4-2-6 Section 960.4-2-6 Energy DEPARTMENT OF ENERGY GENERAL GUIDELINES FOR THE PRELIMINARY SCREENING OF POTENTIAL SITES FOR A NUCLEAR WASTE REPOSITORY Postclosure Guidelines § 960.4-2-6 Dissolution. (a) Qualifying condition. The site shall...

  11. 10 CFR 960.4-2-6 - Dissolution.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... 10 Energy 4 2010-01-01 2010-01-01 false Dissolution. 960.4-2-6 Section 960.4-2-6 Energy DEPARTMENT OF ENERGY GENERAL GUIDELINES FOR THE PRELIMINARY SCREENING OF POTENTIAL SITES FOR A NUCLEAR WASTE REPOSITORY Postclosure Guidelines § 960.4-2-6 Dissolution. (a) Qualifying condition. The site shall...

  12. 10 CFR 960.4-2-6 - Dissolution.

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... 10 Energy 4 2012-01-01 2012-01-01 false Dissolution. 960.4-2-6 Section 960.4-2-6 Energy DEPARTMENT OF ENERGY GENERAL GUIDELINES FOR THE PRELIMINARY SCREENING OF POTENTIAL SITES FOR A NUCLEAR WASTE REPOSITORY Postclosure Guidelines § 960.4-2-6 Dissolution. (a) Qualifying condition. The site shall...

  13. 10 CFR 960.4-2-6 - Dissolution.

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... 10 Energy 4 2013-01-01 2013-01-01 false Dissolution. 960.4-2-6 Section 960.4-2-6 Energy DEPARTMENT OF ENERGY GENERAL GUIDELINES FOR THE PRELIMINARY SCREENING OF POTENTIAL SITES FOR A NUCLEAR WASTE REPOSITORY Postclosure Guidelines § 960.4-2-6 Dissolution. (a) Qualifying condition. The site shall...

  14. 10 CFR 960.4-2-6 - Dissolution.

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... 10 Energy 4 2014-01-01 2014-01-01 false Dissolution. 960.4-2-6 Section 960.4-2-6 Energy DEPARTMENT OF ENERGY GENERAL GUIDELINES FOR THE PRELIMINARY SCREENING OF POTENTIAL SITES FOR A NUCLEAR WASTE REPOSITORY Postclosure Guidelines § 960.4-2-6 Dissolution. (a) Qualifying condition. The site shall...

  15. Use of wood-based materials in beef bedded manure packs: 2. Effect on odorous volatile organic compounds, odor activity value, Escherichia coli, and nutrient concentrations

    Technology Transfer Automated Retrieval System (TEKTRAN)

    The objectives of this study were to determine the effects of three types of wood-based bedding materials (kiln-dried pine wood chips, dry cedar chips, and green cedar chips) and corn stover on concentration of odorous volatile organic compounds (VOC) and total Escherichia coli in bedded pack materi...

  16. Simultaneous analysis of bisphenol A based compounds and other monomers leaching from resin-based dental materials by UHPLC-MS/MS.

    PubMed

    Putzeys, Eveline; Cokic, Stevan M; Chong, Hui; Smet, Mario; Vanoirbeek, Jeroen; Godderis, Lode; Van Meerbeek, Bart; Van Landuyt, Kirsten L; Duca, Radu Corneliu

    2017-03-01

    Resin-based dental materials have raised debates concerning their safety and biocompatibility, resulting in a growing necessity of profound knowledge on the quantity of released compounds into the oral cavity. In this context, the aim of this study was to develop a comprehensive and reliable procedure based on liquid chromatography with mass spectrometry for the simultaneous analysis of various leached compounds (including bisphenol A based compounds) in samples from in vitro experiments. Different experiments were performed to determine the optimal analytical parameters, comprising mass spectrometry parameters, chromatographic separation conditions, and sample preparation. Four internal standards were used as follows: deuterated diethyl phthalate and bisphenol A (commercially available), and deuterated analogues of triethylene glycol dimethacrylate and urethane dimethacrylate (custom-made). The optimized method was validated for linearity of the calibration curves and the associated correlation coefficient, lower limit of quantification, higher limit of quantification, and intra- and interassay accuracy and precision. Additionally, the developed liquid chromatography with tandem mass spectrometry method was applied to the analysis of leaching compounds from four resin-based dental materials. The results indicated that this method is suitable for the analysis of different target compounds leaching from dental materials. This method might serve as a valuable basis for quick and accurate quantification of leached compounds from resin-based dental materials in biological samples.

  17. Some 1-(diorganooxyphosphonyl)methyl-2,4- and -2,6-dinitro-benzenes

    NASA Technical Reports Server (NTRS)

    Mikroyannidis, John A. (Inventor); Kourtides, Demetrius A. (Inventor)

    1989-01-01

    1-(Diorgano oxyphosphonyl) methyl) 2,4- and 2,6-dinitro- and diamino benzenes are prepared by nitrating an (organophosphonyl)methly benzene to produce the dinitro compounds which are then reduced to the diamino compounds. The organo group (alkyl, haloalkyl, aryl) on the phosphorus may be removed to give the free acids, (HO)2P(double bond O) single bond. The diamino compounds may be polymerized with dianhydrides or diacyl halides to produce fire and flame resistant polymers which are useful in the manufacture of aircraft structures.

  18. The 1-((diorganooxyphosphonyl)-methyl)-2,4- and -2,6-diamido benzenes

    NASA Technical Reports Server (NTRS)

    Mikroyannidis, John A. (Inventor); Kourtides, Demetrius A. (Inventor)

    1989-01-01

    1-((Diorgano oxyphosphonyl) methyl)-2,4- and -2,6-dinitro and diamino benzenes are prepared by nitrating an (organophosphonyl) methyl benzene to produce the dinitro compounds which are then reduced to the diamino compounds. The organo grounds (alkyl, haloalkyl, aryl) on the phosphorus may be removed to give the free acids (HO)2P(double bond O)single bond. The diamino compounds may be polymerized with dianhydrides or diacyl halides to produce fire and flame resistant polymers which are useful in the manufacture of aircraft structures.

  19. Ion-pair sorptive extraction of perfluorinated compounds from water with low-cost polymeric materials: polyethersulfone vs polydimethylsiloxane.

    PubMed

    Villaverde-de-Sáa, Eugenia; Racamonde, Inés; Quintana, José Benito; Rodil, Rosario; Cela, Rafael

    2012-08-31

    A method for the determination of seven perfluorinated carboxylic acids and perfluorooctane sulphonate (PFOS) in aqueous samples using low-cost polymeric sorptive extraction as sample preparation technique, followed by liquid chromatography-tandem mass spectrometry (LC-MS/MS) determination has been developed and validated. Simplicity of the analytical procedure, low volume of solvent and sample required, low global price and a good selectivity providing cleaner extracts are the main advantages of this extraction technique. Polydimethylsiloxane (PDMS) and polyethersulfone (PES) materials were evaluated and compared to achieve the best extraction efficiencies. Hence, different variables have been optimized, viz.: sample pH, concentration of an ion-pairing agent (tetrabutylammonium), ionic strength, sample volume, extraction time, desorption solvent volume, desorption time and the need for auxiliary desorption techniques (sonication). Overall, PES leaded to a better sensitivity than PDMS, particularly for the most polar compounds, reaching detection limits (LODs) in the 0.2-20 ng L(-1) range. The precision of the method, expressed as relative standard deviation (RSD), was lower than 16%. Finally, the PES material was employed for the analysis of sea, sewage and fresh water samples. Perfluoroheptanoic acid (PFHpA), perfluorooctanoic acid (PFOA), perfluorononanoic acid (PFNA) and perfluorodecanoic acid (PFDA) were detected in all the analyzed influent samples reaching levels of up to 401 ng L(-1). In surface water, perfluorohexanoic acid (PFHxA) exhibited the highest concentrations, up to 137 ng L(-1).

  20. Synthesis, stereochemical and biological studies of some N-cyclohexylcarbamoyl -2,6-diarylpiperidin-4-ones

    NASA Astrophysics Data System (ADS)

    Sethukumar, A.; Anand, P. Surendar; Kumar, C. Udhaya; Prakasam, B. Arul

    2017-02-01

    A series of N-cyclohexylcarbamoylpiperidin-4-ones were synthesized by the addition reaction of corresponding piperidin-4-ones with cyclohexylisocyanate in benzene. The structure and stereochemistry of the synthesized N-cyclohexylcarbamoyl -2, 6-diarylpiperidin-4-ones, were established on the basis of their analytical and spectral data (IR, 1H and 13C NMR). 2D NMR spectra (HOMOCOSY, HSQC, HMBC and NOESY) were also recorded to analyze the stereochemistry. In the IR spectra of synthesized compounds, the characteristic absorptions due to ring and amide carbonyl functionalities were observed which evidences the formation of N-cyclohexylcarbamoyl-2, 6-diarylpiperidin-4-ones. NMR spectral results are in line with the proposed structure of the compounds synthesized. Conformational analysis was carried out from the extracted coupling constants and NOESY spectral results. The synthesized compounds were evaluated for their antibacterial and antifungal activities.

  1. Synthesis, characterization and biological activities of metal(II) dipicolinate complexes derived from pyridine-2,6-dicarboxylic acid and 2-(piperazin-1-yl)ethanol

    NASA Astrophysics Data System (ADS)

    Büyükkıdan, Nurgün; Yenikaya, Cengiz; İlkimen, Halil; Karahan, Ceyda; Darcan, Cihan; Korkmaz, Tülin; Süzen, Yasemin

    2015-12-01

    The new water-soluble and air stable compounds (H2ppz)[Co(dipic)2]·6H2O (1), (H2ppz)[Ni(dipic)2]·6H2O (2) and (H2ppz)[Zn(dipic)2]·6H2O (3) were prepared by the reaction of corresponding metal(II) acetates and a proton transfer salt, (H2ppz) (Hdipic)2, (4) of pyridine-2,6-dicarboxylic acid (H2dipic) and 2-(piperazin-1-yl)ethanol (ppz). The compounds 1-3 were characterized by elemental, IR, UV-vis. thermal analyses, magnetic measurement and single crystal X-ray diffraction studies. The molecular structures of the title compounds consist of one 1-(2-hydroxyethyl)piperazine-1,4-diium (H2ppz+2) cation, one bis(pyridine-2,6-dicarboxylate)metal(II) [M(dipic)2]2- anion, and six uncoordinated water molecules. In compounds 1-3 the metal ions coordinate to two oxygen and one nitrogen atoms of two pyridine-2,6-dicarboxylate molecules forming an octahedral environment. Antimicrobial activities against Gram (-) wild type (Escherichia coli and Pseudomonas aeruginosa), Gram (+) wild type (Staphylococcus aureus, Staphylococcus epidermidis, Bacillus cereus and Bacillus subtilis) and clinical isolate (Morganella morganii, Proteus vulgaris and Enterobacter aeruginosa) were also studied. The results were reported, discussed and compared with the corresponding starting materials ((H2ppz) (Hdipic)2 (4), H2dipic and ppz). MIC (Minimal Inhibition Concentration) values of the newly synthesized compounds were determined as 4000 μg/ml (except B. subtilis and clinical isolate E. aeruginosa, >4000 μg/ml).

  2. Synthesis and Fungicidal Activities of (Z/E)-3,7-Dimethyl-2,6-octadienamide and Its 6,7-Epoxy Analogues.

    PubMed

    Yang, Mingyan; Dong, Hongbo; Jiang, Jiazhen; Wang, Mingan

    2015-11-25

    In order to find new lead compounds with high fungicidal activity, (Z/E)-3,7-dimethyl-2,6-octadienoic acids were synthesized via selective two-step oxidation using the commercially available geraniol/nerol as raw materials. Twenty-eight different (Z/E)-3,7-dimethyl-2,6-octadienamide derivatives were prepared by reactions of (Z/E)-carboxylic acid with various aromatic and aliphatic amines, followed by oxidation of peroxyacetic acid to afford their 6,7-epoxy analogues. All of the compounds were characterized by HR-ESI-MS and ¹H-NMR spectral data. The preliminary bioassays showed that some of these compounds exhibited good fungicidal activities against Rhizoctonia solani (R. solani) at a concentration of 50 µg/mL. For example, 5C, 5I and 6b had 94.0%, 93.4% and 91.5% inhibition rates against R. solani, respectively. Compound 5f displayed EC50 values of 4.3 and 9.7 µM against Fusahum graminearum and R. Solani, respectively.

  3. A novel dinuclear bismuth(III) coordination compound: bis(μ-pyridine-2,6-dicarboxylato)-κ4O2,N,O6:O6′;κ4O2:O2′,N,O6-bis[(azido-κN)(1,10-phenanthroline-κ2N,N')bismuth(III)] tetrahydrate.

    PubMed

    Zhang, Wei; Feng, Yu-Quan

    2014-06-01

    A novel dinuclear bismuth(III) coordination compound, [Bi2(C7H3NO4)2(N3)2(C12H8N2)2]·4H2O, has been synthesized by an ionothermal method and characterized by elemental analysis, energy-dispersive X-ray spectroscopy, IR, X-ray photoelectron spectroscopy and single-crystal X-ray diffraction. The molecular structure consists of one centrosymmetric dinuclear neutral fragment and four water molecules. Within the dinuclear fragment, each Bi(III) centre is seven-coordinated by three O atoms and four N atoms. The coordination geometry of each Bi(III) atom is distorted pentagonal-bipyramidal (BiO3N4), with one azide N atom and one bridging carboxylate O atom located in axial positions. The carboxylate O atoms and water molecules are assembled via O-H···O hydrogen bonds, resulting in the formation of a three-dimensional supramolecular structure. Two types of π-π stacking interactions are found, with centroid-to-centroid distances of 3.461 (4) and 3.641 (4) Å.

  4. [Eremothecium ashbyii mutants resistant to 2,6-diaminopurine].

    PubMed

    Stepanov, A I; Beburov, M Iu; Zhdanov, V G

    1975-01-01

    3 groups of Eremothecium ashbyii mutants resistant to 5-10(-3) M 2,6-diaminopurine (DAP) ahve been obtained. The mutants of the 1st group (Dap-r) are selected from the initial susceptible strain by the ability to grow in the presence of 5-10(-3) M DAP. The mutants of the 2nd group (Azg-Dap-r) are selected in the selective background of two analogues of 5-10(-3) M DAP and 10(-4) M 8-azaguanine (AG). The mutants of the 3rd group (Azg-r - DAP-r) are isolated from the mutant Azg-r 34 resistant to 10(-4) M AG. The results of studying cross-resistance of mutants to DAP, AG and 8-azaadenine (AA) show that Dap-r and Azg-Dap-r mutants in contrast to Azg-r - Dap-r, have common phenotypic properties and can grow only on the analogues of adenine. DAP, but not AA, eliminates the inhibitory effect of AG on the growth of these mutants. This effect is probably due to deaminating DAP to guanine. Mutants Azg-r - Dap-r retain the initial resistance to 10(-4) M AG, but are susceptible to higher concentrations of AG and in this case DAP does not eliminate the inhibitory effect of AG. In all mutants obtained the effectiveness of the incorporation of 14C-adenine (but not 14C-guanine) is sharply reduced, thus indicating the absence of adenosine-monophosphate pyrophosphorylase activity. The mutants do not excrete purine-like compounds into the medium. In the course of the continuous growth of mutants in the presence of DAP but not of guanine the red intracellular pigment is formed which seems to be a complex of riboflavin with DAP. A disturbance in the synthesis of adenosine monophosphate pyrophosphorylase does not influence practically the level of the synthesis of riboflavin in E. ashbyii.

  5. Use of wood-based materials in beef bedded manure packs: 2. Effect on odorous volatile organic compounds, odor activity value, , and nutrient concentrations.

    PubMed

    Spiehs, Mindy J; Brown-Brandl, Tami M; Berry, Elaine D; Wells, James E; Parker, David B; Miller, Daniel N; Jaderborg, Jeffrey P; DiCostanzo, Alfred

    2014-07-01

    The objectives of this study were to determine the effects of three types of wood-based bedding materials (kiln-dried pine wood chips, dry cedar chips, and green cedar chips) and corn stover on the concentration of odorous volatile organic compounds (VOCs) and total in bedded pack material. Four bedded packs of each bedding material were maintained for two 42-d periods ( = 32; eight replicates/bedding material). Straight- and branched-chained fatty acids, aromatic compounds, and sulfide compounds were measured from the headspace above each bedded pack. Green cedar bedding had the highest concentration of odorous VOCs, and pine chip bedding had the lowest ( < 0.01). Calculated odor activity values were highest for green cedar bedding, followed by dry cedar, corn stover, and pine chip bedding. As the bedded packs aged, the concentration of odorous VOCs increased, particularly in the bedded packs containing green cedar chips and dry cedar chips. Total concentrations increased from Days 0 to 21 and then began to decline and were similar among all bedding materials ( < 0.10). Results of this study indicate that producers using a long-term bedded pack management in their facility may benefit from using pine chips because they do not appear to increase odor over time. Cedar-based bedding materials may be better suited for a scrape-and-haul system, where the bedded pack is removed after 1 or 2 wk. Total concentrations did not differ between any of the four bedding materials over time.

  6. Fast sorption measurements of volatile organic compounds on building materials: Part 1 – Methodology developed for field applications

    PubMed Central

    Rizk, M.; Verriele, M.; Dusanter, S.; Schoemaecker, C.; Le Calve, S.; Locoge, N.

    2016-01-01

    A Proton Transfer Reaction-Mass Spectrometer (PTR-MS) has been coupled to the outlet of a Field and Laboratory Emission Cell (FLEC), to measure volatile organic compounds (VOC) concentration during a sorption experiments (Rizk et al., this issue) [1]. The limits of detection of the PTR-MS for three VOCs are presented for different time resolution (2, 10 and 20 s). The mass transfer coefficient was calculated in the FLEC cavity for the different flow rates. The concentration profile obtained from a sorption experiment performed on a gypsum board and a vinyl flooring are also presented in comparison with the profile obtained for a Pyrex glass used as a material that do not present any sorption behavior (no sink). Finally, the correlation between the concentration of VOCs adsorbed on the surface of the gypsum board at equilibrium (Cse) and the concentration of VOCs Ce measured in the gas phase at equilibrium is presented for benzene, C8 aromatics and toluene. PMID:26937475

  7. 10 CFR 960.5-2-6 - Socioeconomic impacts.

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... impacts. (a) Qualifying condition. The site shall be located such that (1) any significant adverse social and/or economic impacts induced in communities and surrounding regions by repository siting... 10 Energy 4 2012-01-01 2012-01-01 false Socioeconomic impacts. 960.5-2-6 Section 960.5-2-6...

  8. 10 CFR 960.5-2-6 - Socioeconomic impacts.

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... impacts. (a) Qualifying condition. The site shall be located such that (1) any significant adverse social and/or economic impacts induced in communities and surrounding regions by repository siting... 10 Energy 4 2014-01-01 2014-01-01 false Socioeconomic impacts. 960.5-2-6 Section 960.5-2-6...

  9. 10 CFR 960.5-2-6 - Socioeconomic impacts.

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... impacts. (a) Qualifying condition. The site shall be located such that (1) any significant adverse social and/or economic impacts induced in communities and surrounding regions by repository siting... 10 Energy 4 2013-01-01 2013-01-01 false Socioeconomic impacts. 960.5-2-6 Section 960.5-2-6...

  10. 10 CFR 960.5-2-6 - Socioeconomic impacts.

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... impacts. (a) Qualifying condition. The site shall be located such that (1) any significant adverse social and/or economic impacts induced in communities and surrounding regions by repository siting... 10 Energy 4 2011-01-01 2011-01-01 false Socioeconomic impacts. 960.5-2-6 Section 960.5-2-6...

  11. 43 CFR 3811.2-6 - Lands in powersite withdrawals.

    Code of Federal Regulations, 2013 CFR

    2013-10-01

    ... 43 Public Lands: Interior 2 2013-10-01 2013-10-01 false Lands in powersite withdrawals. 3811.2-6 Section 3811.2-6 Public Lands: Interior Regulations Relating to Public Lands (Continued) BUREAU OF LAND MANAGEMENT, DEPARTMENT OF THE INTERIOR MINERALS MANAGEMENT (3000) LANDS AND MINERALS SUBJECT TO...

  12. 10 CFR 960.5-2-6 - Socioeconomic impacts.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... 10 Energy 4 2010-01-01 2010-01-01 false Socioeconomic impacts. 960.5-2-6 Section 960.5-2-6 Energy DEPARTMENT OF ENERGY GENERAL GUIDELINES FOR THE PRELIMINARY SCREENING OF POTENTIAL SITES FOR A NUCLEAR WASTE... sectors of the economy of the affected area. (c) Potentially adverse conditions. (1) Potential...

  13. 43 CFR 3811.2-6 - Lands in powersite withdrawals.

    Code of Federal Regulations, 2011 CFR

    2011-10-01

    ... 43 Public Lands: Interior 2 2011-10-01 2011-10-01 false Lands in powersite withdrawals. 3811.2-6 Section 3811.2-6 Public Lands: Interior Regulations Relating to Public Lands (Continued) BUREAU OF LAND MANAGEMENT, DEPARTMENT OF THE INTERIOR MINERALS MANAGEMENT (3000) LANDS AND MINERALS SUBJECT TO...

  14. 28 CFR 2.6 - Withheld and forfeited good time.

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... 28 Judicial Administration 1 2010-07-01 2010-07-01 false Withheld and forfeited good time. 2.6 Section 2.6 Judicial Administration DEPARTMENT OF JUSTICE PAROLE, RELEASE, SUPERVISION AND RECOMMITMENT OF... Withheld and forfeited good time. While neither a forfeiture of good time nor a withholding of good...

  15. 28 CFR 2.6 - Withheld and forfeited good time.

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... 28 Judicial Administration 1 2013-07-01 2013-07-01 false Withheld and forfeited good time. 2.6 Section 2.6 Judicial Administration DEPARTMENT OF JUSTICE PAROLE, RELEASE, SUPERVISION AND RECOMMITMENT OF... Withheld and forfeited good time. While neither a forfeiture of good time nor a withholding of good...

  16. 28 CFR 2.6 - Withheld and forfeited good time.

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... 28 Judicial Administration 1 2012-07-01 2012-07-01 false Withheld and forfeited good time. 2.6 Section 2.6 Judicial Administration DEPARTMENT OF JUSTICE PAROLE, RELEASE, SUPERVISION AND RECOMMITMENT OF... Withheld and forfeited good time. While neither a forfeiture of good time nor a withholding of good...

  17. 28 CFR 2.6 - Withheld and forfeited good time.

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... 28 Judicial Administration 1 2014-07-01 2014-07-01 false Withheld and forfeited good time. 2.6 Section 2.6 Judicial Administration DEPARTMENT OF JUSTICE PAROLE, RELEASE, SUPERVISION AND RECOMMITMENT OF... Withheld and forfeited good time. While neither a forfeiture of good time nor a withholding of good...

  18. 28 CFR 2.6 - Withheld and forfeited good time.

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... 28 Judicial Administration 1 2011-07-01 2011-07-01 false Withheld and forfeited good time. 2.6 Section 2.6 Judicial Administration DEPARTMENT OF JUSTICE PAROLE, RELEASE, SUPERVISION AND RECOMMITMENT OF... Withheld and forfeited good time. While neither a forfeiture of good time nor a withholding of good...

  19. Multicomponent synthesis and anticonvulsant activity of monocyclic 2,6-diketopiperazine derivatives.

    PubMed

    Dawidowski, Maciej; Turło, Jadwiga

    2014-01-01

    In this study, a series of diastereomerically pure monocyclic 2,6-diketopiperazine (2,6-DKP) derivatives were synthesized. The key synthetic step involved a multicomponent Ugi five-center, four-component reaction which was used to generate the convertible tert-butylamidoesters with both good yields and high diastereoselectivity toward the desired bioactive (S,S) absolute configuration. In subsequent steps, selective tertbutyl cleavage by use of BF3·CH3COOH and base-induced intramolecular cyclocondensation gave the final 2,6-DKP derivatives. The relative stereochemistry of the target molecules was confirmed by (1)H NMR experiments. The compounds obtained were submitted to in vivo screening in animal models of epilepsy. Some of them displayed good activity in maximal electroshock seizure and 6 Hz tests.

  20. Tin(II) amide/alkoxide coordination compounds for production of Sn-based nanowires for lithium ion battery anode materials.

    PubMed

    Boyle, Timothy J; Doan, Thu Q; Steele, Leigh Anna M; Apblett, Christopher; Hoppe, Sarah M; Hawthorne, Krista; Kalinich, Robin M; Sigmund, Wolfgang M

    2012-08-21

    A series of tin(II) amide alkoxides ([(OR)Sn(NMe(2))](n)) and tin(II) alkoxides ([Sn(OR)(2)](n)) were investigated as precursors for the production of tin oxide (SnO(x)) nanowires. The precursors were synthesized from the metathesis of tin dimethylamide ([Sn(NMe(2))(2)](2)) and a series of aryl alcohols {H-OAr = H-OC(6)H(4)(R)-2: R = CH(3) (H-oMP), CH(CH(3))(2) (H-oPP), C(CH(3))(3) (H-oBP)] or [H-OC(6)H(3)(R)(2)-2,6: R = CH(3) (H-DMP), CH(CH(3))(2) (H-DIP), C(CH(3))(3) (H-DBP)]}. The 1:1 products were all identified as the dinuclear species [(OAr)Sn(μ-NMe(2))](2) where OAr = oMP (1), oPP (2), oBP (3), DMP (4), DIP (5), DBP (6). The 1:2 products were identified as either a polymer ([Sn(μ-OAr)(2)](∞) (where OAr = oMP (7), oPP (8)), dinuclear [(OAr)Sn(μ-OAr)](2) (where OAr = oBP (9), DMP (10) or DIP/HNMe(2) (11)), or mononuclear [Sn(DBP)(2)] (12) complexes. These novel families of compounds (heteroleptic 1-6, and homoleptic 7-12) were evaluated for the production of SnO(x) nanowires using solution precipitation (SPPT; oleylamine/octadecene solvent system) or electrospinning (ES; THF solvent) processing conditions. The SPPT route that employed the heteroleptic precursors yielded mixed phases of Sn(o):romarchite [1 (100:0); 2 (80:20); 3 (68:32); 4 (86:14); 5 (66:35); 6 (88:12)], with a variety of spherical sized particles [1 (350-900 nm); 2 (150-1200 nm); 3 (250-950 nm); 4 (20-180 nm); 5 (80-400 nm); 6 (40-200 nm)]. For the homoleptic precursors, similar phased [7 (80:20); 8 (23:77); 9 (15:85); 10 (34:66); 11 (77:23); 12 (77:23)] spherical nanodots were isolated [7 (50-300 nm); 8: (irregular); 10 (200-800 nm); 11 (50-150 nm); 12 (50-450 nm)], except for 9 which formed polycrystalline rods [Sn(o):romarchite (15:85)] with aspect ratios >100. From ES routes, the heteroleptic species were found to form 'tadpole-shaped' materials whereas the homoleptic species formed electrosprayed nanodots. The one exception noted was for 7, where, without use of a polymer matrix

  1. Stereoselective synthesis, spectral and antimicrobial studies of some cyanoacetyl hydrazones of 3-alkyl-2,6-diarylpiperidin-4-ones

    NASA Astrophysics Data System (ADS)

    Velayutham Pillai, M.; Rajeswari, K.; Vidhyasagar, T.

    2014-11-01

    A series of novel cyanoacetyl hydrazones of 3-alkyl-2,6-diarylpiperidin-4-ones were synthesized stereoselectively and characterized by IR, Mass, 1H NMR, 13C NMR, 1H-1H COSY and 1H-13C COSY spectra. The stereochemistry of the synthesized compounds was established using NMR spectra. Antimicrobial screening of the synthesized compounds revealed their antibacterial and antifungal potencies. Growth inhibition of Enterobacter Aerogenes by compound 15 was found to be superior to the standard drug.

  2. Understanding of the intrinsic difference between normal- and perfluoro-alkyl compounds toward total understanding of material properties

    NASA Astrophysics Data System (ADS)

    Hasegawa, Takeshi

    2015-05-01

    Molecular interaction of perfluoroalkyl (Rf) compounds has long been discussed on an extended theory of normal alkyl compounds. When Rf-specific bulk properties depending on the molecular packing structure are taken into account, however, the conventional polarizability theory has a big inconsistency especially with the high melting point. Here, we present a new viewpoint to totally uniform the conventional theories for systematically accounting for the bulk properties of Rf compounds. With the organized theoretical framework, the conventional understanding based on polarizability proves to be partly true, but it misses the molecular orientation effect, which is specifically necessary for the Rf compounds.

  3. A New Series of Kinked Liquid Crystals: 2-(6-Alkoxynaphthalen-2-yl)-6-methoxyquinolines

    PubMed Central

    Chia, Win-Long; Liu, Chih-Wei

    2015-01-01

    A new series of 2-(6-alkoxynaphthalen-2-yl)-6-methoxyquinolines (nO-NpQOMe, n = 3–8) liquid crystal compounds, a linear molecular structure with two kinks, were synthesized using a short two-step reaction with overall yields between 43% and 58%. Spectral analyses were in accord with the expected structures. Thermotropic behavior of these liquid crystal compounds were investigated using polarized optical microscopy and differential scanning calorimetry. All compounds exhibited purely enantiotropic nematic phase at the medium–high temperature range of 162.4–234.2 °C. However, short ranges of nematic phase, 20.5–16.6 °C at heating and 46.7–37.0 °C at cooling, were observed in these linear liquid-crystalline compounds with two kinks. PMID:25849658

  4. A screening method for the identification of glycosylated flavonoids and other phenolic compounds using a standard analytical approach for all plant materials.

    PubMed

    Lin, Long-Ze; Harnly, James M

    2007-02-21

    A screening method was developed for the systematic identification of glycosylated flavonoids and other phenolic compounds in plant food materials based on an initial, standard analytical method. This approach applies the same analytical scheme (aqueous methanol extraction, reverse phase liquid chromatographic separation, and diode array and mass spectrometric detection) to every sample and standard. This standard approach allows the cross-comparison of compounds in samples, standards, and plant materials previously identified in the published literature. Thus, every analysis contributes to a growing library of data for retention times and UV/vis and mass spectra. Without authentic standards, this method provides provisional identification of the phenolic compounds: identification of flavonoid backbones, phenolic acids, saccharides, and acyls but not the positions of the linkages between these subclasses. With standards, this method provides positive identification of the full compound: identification of subclasses and linkages. The utility of the screening method is demonstrated in this study by the identification of 78 phenolic compounds in cranberry, elder flower, Fuji apple peel, navel orange peel, and soybean seed.

  5. Migration of odorous compounds from adhesives used in market samples of food packaging materials by chromatography olfactometry and mass spectrometry (GC-O-MS).

    PubMed

    Vera, Paula; Canellas, Elena; Nerín, Cristina

    2014-02-15

    Adhesives are commonly used in the manufacture of multilayer food packaging materials. Although they are not in direct contact with the packed food, their compounds may migrate from the adhesive through the substrates to the food. The aim of this work is to determine the migrant concentration in order to evaluate the possible human risk and also to determine if this migration could affect the organoleptic properties of packed food. For this purpose, a total of 12 market samples of multilayer materials (laminates) for packaging dry food (tomatoes, cakes, cookies, breadcrumbs, flour or salt) or fresh food (pizza and pastry) produced with 5 different adhesives were analysed by GC-O-MS. A total of 25 different compounds from adhesives were detected in these laminates. Seventy-six percentage of these compounds migrated into a dry food simulant (Tenax®). Furthermore, compounds with concentrations below the MS detection limit were detected by sniffers with a high modified frequency (MF%). Acetic acid, butyric acid and cyclohexanol with vinegar, cheese and camphor odours were the most abundant compounds. All migration data were below the specific migration limits (SML) and threshold toxicological concern (TTC) recommended values according to the Cramer classification.

  6. [Health effects of solar cell component material. Toxicity of indium compounds to laboratory animals determined by intratracheal instillations].

    PubMed

    Tanaka, Akiyo; Hirata, Miyuki

    2013-01-01

    Owing to the increasing interest being paid to the issue of the global environment, the production of solar cells has increased rapidly in recent years. Copper indium gallium diselenide (CIGS) is a new efficient thin film used in some types of solar cell. Indium is a constitutive element of CIGS thin-film solar cells. It was thought that indium compounds were not harmful until the beginning of the 1990s because there was little information regarding the adverse health effects on humans or animals arising from exposure to indium compounds. After the mid-1990s, data became available indicating that indium compounds can be toxic to animals. In animal studies, it has been clearly demonstrated that indium compounds cause pulmonary toxicity and that the dissolution of indium compounds in the lungs is considerably slow, as shown by repeated intratracheal instillations in experimental animals. Thus, it is necessary to pay much greater attention to human exposure to indium compounds, and precautions against possible exposure to indium compounds are paramount with regard to health management.

  7. Ion-assisted doping of 2-6 compounds during physical vapor deposition

    SciTech Connect

    Bube, R H

    1990-07-01

    This report describes a research program to (1) investigate ion-assisted doping during chemical vapor deposition of CdTe and (2) determine the influence of co-depositing ionized dopant atoms in the growth and structural and photoelectronic properties of the deposited films. In p-CdTe homo-epitaxial films, we controlled doping up to about 6 {times} 10{sup 16} cm{sup {minus}3} and 2 {times} 10{sup 17} cm{sub {minus}3} or ion-assisted depositions with As and P ions, respectively. At a growth rate of approximately 0.1 {mu}m/min, a substrate temperature of 400{degree}C, and ion energy of 60 eV, a maximum doping density was found near an ion current of 0.6{mu}A/cm{sup 2}. Related studies included elucidating the role of low-energy ion damage in the ion-assisted doping process, and investigating the decrease in carrier density near the surface of p-CdTe upon heating in vacuum, H{sub 2}, or Ar. We demonstrate the ability to make carrier density profiles and to grade junctions, and we present preliminary results from polycrystalline p-CdTe films grown on graphite and alumina substrates. We also present solar cells prepared using the p-CdTe as the collector area and n-CdS as the window layer, and we examine their photovoltaic parameters for different carrier densities and configurations in p-CdTe. 91 refs., 44 figs., 5 tabs.

  8. Characterization of Structural Defects in Wide Band-Gap Compound Materials for Semiconductor and Opto-Electronic Applications

    NASA Astrophysics Data System (ADS)

    Goue, Ouloide Yannick

    Single crystals of binary and ternary compounds are touted to replace silicon for specialized applications in the semiconductor industry. However, the relative high density of structural defects in those crystals has hampered the performance of devices built on them. In order to enhance the performance of those devices, structurally perfect single crystals must be grown. The aim of this thesis is to investigate the interplay between crystal growth process and crystal quality as well as structural defect types and transport property. To this end, the thesis is divided into two parts. The first part provides a general review of the theory of crystal growth (chapter I), an introduction to the materials being investigated (chapter II and III) and the characterization techniques being used (chapter IV). • In chapter I, a brief description of the theory of crystal growth is provided with an eye towards the driving force behind crystal nucleation and growth along with the kinetic factors affecting crystal growth. The case of crystal growth of silicon carbide (SiC) by physical vapor transport (PVT) and chemical vapor deposition (CVD) is discussed. The Bridgman, travelling heater method (THM) and physical transport growth of cadmium zinc telluride (CZT) is also treated. In chapters II and III, we introduce the compound materials being investigated in this study. While a description of their crystal structure and properties is provided, the issues associated with their growth are discussed. In chapter IV, a description of the characterization techniques used in these studies is presented. These techniques are synchrotron X-ray topography (SXRT), transmission electron microscopy, transmission infrared microscopy (TIM), micro-Raman spectroscopy (muRS) and light microscopy. Extensive treatment of SXRT technique is also provided. In the second part, the experimental results obtained in the course of these studies are presented and discussed. These results are divided into

  9. Influence of oxygen and long term storage on the profile of volatile compounds released from polymeric multilayer food contact materials sterilized by gamma irradiation.

    PubMed

    Salafranca, Jesús; Clemente, Isabel; Isella, Francesca; Nerín, Cristina; Bosetti, Osvaldo

    2015-06-09

    The profile of volatile compounds released from 13 different multilayer polymeric materials for food use, before and after their exposure to gamma radiation, has been assessed by solid-phase microextraction-gas chromatography-mass spectrometry. Thermosealed bags of different materials were filled with either air or nitrogen to evaluate the oxygen influence. One-third of the samples were analyzed without irradiation, whereas the rest were irradiated at 15 and 25 kGy. Half of the samples were processed just after preparation and the other half was stored for 8 months at room temperature prior to analysis. Very significant differences between unirradiated and irradiated bags were found. About 60-80 compounds were released and identified per sample. A huge peak of 1,3-ditertbutylbenzene was present in most of the irradiated samples. An outstanding reproducibility in all the variables evaluated (chromatograms, oxygen percentage, volume of bags) was noticed. Independently of filling gas, the results of unirradiated materials were almost identical. In contrast, the chromatographic profile and the odor of irradiated bags filled with nitrogen were completely different to those filled with air. Principal component analysis was performed and 86.9% of the accumulated variance was explained with the first two components. The migration of compounds from irradiated materials to the vapor phase was much lower than the limits established in the Commission Regulation (EU) No 10/2011.

  10. Crystal structure, thermal analysis and IR spectrometric investigation of the tris(2,6-diaminopyridinium) hydrogen sulfate sulfate monohydrate

    NASA Astrophysics Data System (ADS)

    Saïd, Salem; Elleuch, Slim; Ślepokura, Katarzyna; Lis, Tadeusz; Naïli, Houcine

    2016-06-01

    The crystals of new inorganic-organic hybrid material tris(2,6-diaminopyridinium) hydrogen sulfate sulfate monohydrate (C5H8N3)3(HSO4)(SO4)·H2O, were grown by slow evaporation technique in aqueous solution. The title compound has been prepared and characterized by X-ray diffraction, IR spectroscopy and thermal analysis. The complex crystallizes in the triclinic system, space group P 1 bar , with the following cell parameters a = 8.051(3)Å, b = 10.646(4)Å, c = 14.138(6)Å, α = 73.23(3)°, β = 79.28(3)°, γ = 82.28(3)°, V = 1135.8(8)Å3 and Z = 2, T = 100 K. The crystal is built up from hydrogen sulfate anions HSO4-, sulfate anions SO42-, protonated cations (C5H8N3)+ and water molecules. In this compound, hydrogen bonding and π⋯π interactions play crucial roles in forming interesting structural patterns. Thermal analysis indicates that (C5H8N3)3(HSO4)(SO4)·H2O does not experience any structural phase transition in the temperature range measured from 25 to 700 °C. Therefore, the properties of the new phase are inconsistent with the characteristic features of the superprotonic family M3H(SO4)2.

  11. New UPLC coupled to mass spectrometry approaches for screening of non-volatile compounds as potential migrants from adhesives used in food packaging materials.

    PubMed

    Canellas, E; Nerín, C; Moore, R; Silcock, P

    2010-05-07

    The objective of this study was to identify the non-volatile compounds as potential migrants from adhesives used in food packaging. A number of the current acrylic adhesive formulations were extracted and prepared for analysis. The extracts were screened using ultra-performance liquid chromatography coupled to a time-of-flight mass spectrometer detector (UPLC-TOF-MS). This approach allowed the identification of several components by a combination of exact mass and in-source collision induced dissociation (CID). Due to the lack of freely available information on adhesive formulations further analyses were undertaken using ultra-performance liquid chromatography coupled to high definition mass spectrometry (UPLC-HDMS). Using the Mass Fragment tool to interrogate fragmentation data, a wide series of compounds were identified, demonstrating the usefulness and importance of these tools for difficult problems. Moreover, using several packaging materials containing adhesives, qualitative migration tests were performed with Tenax as a food simulant. Several non-volatile compounds were identified as well in the Tenax which emphasizes the importance of this work and demonstrates that even the non-volatile compounds have the potential to migrate into food which is in contact with packaging materials. The main characteristics of the screening study and the results obtained are shown and discussed.

  12. X-ray powder diffraction of high-absorption materials at the XRD1 beamline off the best conditions: Application to (Gd, Nd)5Si4 compounds

    NASA Astrophysics Data System (ADS)

    Carvalho, A. M. G.; Nunes, R. S.; Coelho, A. A.

    2017-03-01

    Representative compounds of the new family of magnetic materials Gd5-xNdxSi4 were analyzed by X-ray diffraction at the XRD1 beamline at LNLS. To reduce X-ray absorption, thin layers of the powder samples were mounted outside the capillaries and measured in Debye-Scherrer geometry as usual. The X-ray diffraction analyses and the magnetometry results indicate that the behavior of the magnetic transition temperature as a function of Nd content may be directly related to the average of the four smallest interatomic distances between different rare earth sites of the majority phase of each compound. The quality and consistency of the results show that the XRD1 beamline is able to perform satisfactory X-ray diffraction experiments on high-absorption materials even off the best conditions.

  13. 41 CFR 51-2.6 - Reconsideration of Committee decision.

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... to Public Contracts COMMITTEE FOR PURCHASE FROM PEOPLE WHO ARE BLIND OR SEVERELY DISABLED 2-COMMITTEE FOR PURCHASE FROM PEOPLE WHO ARE BLIND OR SEVERELY DISABLED § 51-2.6 Reconsideration of Committee... disabilities would suffer if the item were deleted from the Procurement List. The Committee may also...

  14. 2,4-/2,6-Toluene diisocyanate mixture (TDI)

    Integrated Risk Information System (IRIS)

    2,4 - / 2,6 - Toluene diisocyanate mixture ( TDI ) ; CASRN 26471 - 62 - 5 Human health assessment information on a chemical substance is included in the IRIS database only after a comprehensive review of toxicity data , as outlined in the IRIS assessment development process . Sections I ( Health Haz

  15. Discovery of N-(2,6-dimethylphenyl)-substituted semicarbazones as anticonvulsants: hybrid pharmacophore-based design.

    PubMed

    Yogeeswari, Perumal; Sriram, Dharmarajan; Thirumurugan, Rathinasabapathy; Raghavendran, Jegadeesan Vaigunda; Sudhan, Kannan; Pavana, Roheeth Kumar; Stables, James

    2005-10-06

    Epilepsy is the most common primary neurological disorder known. In the past decade, various aryl semicarbazones have been designed that were structurally dissimilar from many common anticonvulsants containing the dicarboximide function (CONRCO), which may contribute to toxic side effects. In the present work various N4-(2,6-dimethylphenyl) semicarbazones were designed as pharmacophore hybrids between the aryl semicarbazones and ameltolide. A three-dimensional four-point pharmacophore model was developed for anticonvulsants, and the title compounds were found to match with ralitoline. All of the compounds exhibited anticonvulsant activity in the maximal electroshock test when administered by both intraperitoneal and oral routes. Compound N1-(2,6-dimethylphenyl)-N4-(2-hydroxybenzaldehyde) semicarbazone (9) emerged as a prototype with wide spectrum anticonvulsant agent active in five models of seizure with no neurotoxicity and hepatotoxicity. Compound 9 increased the 4-aminobutyric acid (GABA) level by 118% and inhibited the GABA transaminase enzyme both in vitro and ex vivo.

  16. Synthesis, stereochemical, structural and biological studies of some 2,6-diarylpiperidin-4-one N(4‧)-cyclohexyl thiosemicarbazones

    NASA Astrophysics Data System (ADS)

    Sethukumar, A.; Udhaya Kumar, C.; Agilandeshwari, R.; Arul Prakasam, B.

    2013-09-01

    A new series of 2,6-diarylpiperidin-4-one N(4')-cyclohexyl thiosemicarbazones (13-23) were synthesized by corresponding 2,6-diarylpiperidin-4-ones (1-11) reaction with cyclohexyl thiosemicarbazide (12). The chemical structures were confirmed by means of IR, one and two dimensional NMR, Mass spectra and single crystal X-ray diffraction analysis. Compounds 13-23, exist in chair conformation with equatorial orientation of all the substituents at piperidine ring except the methyl group at C-5 of compounds 21-23 oriented at axial disposition to stabilize the chair conformation. Single crystal X-ray structural analysis of compound 18, evidences that the configuration about Cdbnd N double bond is syn to C-5 carbon (E-form). All the synthesized compounds were screened their biological activity.

  17. Structural Analysis of Novel Antiferromagnetic Material CeRu2Al10 and Its Related Compounds under Pressure

    NASA Astrophysics Data System (ADS)

    Kawamura, Yukihiro; Hayashi, Junichi; Takeda, Keiki; Sekine, Chihiro; Tanida, Hiroshi; Sera, Masafumi; Nishioka, Takashi

    2016-04-01

    We performed synchrotron X-ray studies of orthorhombic CeRu2Al10 and its related compounds CeT2Al10 (T = Fe, Os) and RRu2Al10 (R = La, Yb, Lu). The results of the X-ray studies indicate that all of the compounds retain their orthorhombic crystal structures and that their lattice parameters all monotonically decrease with pressure; that is, no structural changes or distortions occur below 10 GPa within the experimental accuracy of this study. In addition, we evaluated the bulk moduli of the compounds, which are mainly affected by the transition metal in RT2Al10 systems. All of the compounds exhibited crystal structures that were harder along the b-axis than along the a- or c-axes. Furthermore, anisotropic shrinkage induced a difference between the physical pressure of CeRu2Al10 and the chemical pressure of Ce(Ru1-xFex)2Al10 (0 ≤ x ≤ 1). Thus, the physical properties of CeRu2Al10 under pressure were observed to be strongly affected by crystal structure shrinkage along the a- and c-axes.

  18. Antiinflammatory 2,6-di-tert-butyl-4-(2-arylethenyl)phenols.

    PubMed

    Lazer, E S; Wong, H C; Possanza, G J; Graham, A G; Farina, P R

    1989-01-01

    A series of 2,6-di-tert-butyl-4-(2-arylethenyl)phenols was prepared and examined for their ability to inhibit cyclooxygenase and 5-lipoxygenase in vitro and developing adjuvant arthritis in vivo in the rat. Structure-activity relationships are discussed. Among the best compounds is (E)-2,6-di-tert-butyl-4-[2-(3-pyridinyl)ethenyl]phenol (7d). It has an IC50 of 0.67 microM for cyclooxygenase and 2.7 microM for 5-lipoxygenase and an ED50 of 2.1 mg/kg in developing adjuvant arthritis. Additional in vivo data are reported for 7d.

  19. Fate and effects of picric acid and 2,6-DNT in marine environments: toxicity of degradation products.

    PubMed

    Nipper, Marion; Carr, R Scott; Biedenbach, James M; Hooten, Russell L; Miller, Karen

    2005-11-01

    The toxicity of transformation products of 2,6-dinitrotoluene (2,6-DNT) and 2,4,6-trinitrophenol (picric acid) were assessed in spiked sandy and fine-grained marine sediments and in seawater. Toxicity of pore water from sediments spiked with 2,6-DNT decreased for the macro-alga, Ulva fasciata, zoospores as biotransformation proceeded, but increased for the copepod, Schizopera knabeni, nauplii. The primary biotransformation product of 2,6-DNT, 2-amino-6-nitrotoluene, was also more toxic than the parent compound to copepod nauplii, but not to alga zoospores, in spiked seawater tests. Two biotransformation products of picric acid, picramic acid and 2,4-DNP, were more toxic than their parent compound. Porewater toxicity from picric acid-spiked sediments decreased significantly at the end of six-months incubation. Fine-grained sediment spiked with either ordnance compound had lower toxicity than its sandy counterpart after six months, suggesting faster microbial transformation in the former and production of less toxic products. Photo-transformation of 2,6-DNT in seawater resulted in a reduction in toxicity.

  20. Development of a gas chromatography-mass spectrometry method to monitor in a single run, mono- to triterpenoid compounds distribution in resinous plant materials.

    PubMed

    Jemmali, Zaineb; Chartier, Agnes; Elfakir, Claire

    2016-04-22

    A new procedure based on gas chromatography coupled to mass spectrometry (GC-MS) was developed for the simultaneous determination of mono- to triterpenoid compounds in resinous materials. Given the difference of volatility and polarity of the studied compounds some critical steps in this methodology had to be identified and investigated. The recovery of volatile compounds after sample extraction was studied. A recovery range from 30% to 100% from the more volatile monoterpene to the least one was observed. Then the mandatory derivatization step for the analysis of pentacyclic triterpenes bearing hydroxyl and carboxyl groups was optimized. Results showed that derivatization using N,O-bis(trimethylsilyl)trifluoroacetamide (BSTFA) and trimethylchlorosilane (TMCS) in pyridine (22:13:65 v/v/v) for 2h at 30 °C was the most efficient method of derivatizing all the hydroxyl and carboxylic acid groups contained in the triterpene structures. After choosing the best injection parameters for these compounds, the selectivity of the GC column towards the separation of these terpenoids was investigated using statistical tools (principal component analysis and desirability functions). A separation with a good resolution was achieved on an HP-5ms column using a programmed temperature vaporizing injector (PTV). The method was pre-validated in terms of detection limits (LOD from 100 μg L(-1) to 200 μg L(-1) depending on the compound), linearity and repeatability using seven compounds representative of mono- and triterpenoid classes. An exhaustive characterization of various types of resins (di-, triterpenic and oleo-gum resins) was achieved.

  1. Matrix-free and material-enhanced laser desorption/ionization mass spectrometry for the analysis of low molecular weight compounds.

    PubMed

    Rainer, Matthias; Qureshi, Muhammad Nasimullah; Bonn, Günther Karl

    2011-06-01

    The application of matrix-assisted laser desorption/ionization (MALDI) mass spectrometry (MS) for the analysis of low molecular weight (LMW) compounds, such as pharmacologically active constituents or metabolites, is usually hampered by employing conventional MALDI matrices owing to interferences caused by matrix molecules below 700 Da. As a consequence, interpretation of mass spectra remains challenging, although matrix suppression can be achieved under certain conditions. Unlike the conventional MALDI methods which usually suffer from background signals, matrix-free techniques have become more and more popular for the analysis of LMW compounds. In this review we describe recently introduced materials for laser desorption/ionization (LDI) as alternatives to conventionally applied MALDI matrices. In particular, we want to highlight a new method for LDI which is referred to as matrix-free material-enhanced LDI (MELDI). In matrix-free MELDI it could be clearly shown, that besides chemical functionalities, the material's morphology plays a crucial role regarding energy-transfer capabilities. Therefore, it is of great interest to also investigate parameters such as particle size and porosity to study their impact on the LDI process. Especially nanomaterials such as diamond-like carbon, C(60) fullerenes and nanoparticulate silica beads were found to be excellent energy-absorbing materials in matrix-free MELDI.

  2. Synthesis, spectroscopic characterization, X-ray structure and DFT studies on 2,6-bis(1-benzyl-1H-benzo[d]imidazol-2-yl)pyridine

    NASA Astrophysics Data System (ADS)

    İnkaya, Ersin; Günnaz, Salih; Özdemir, Namık; Dayan, Osman; Dinçer, Muharrem; Çetinkaya, Bekir

    2013-02-01

    The title molecule, 2,6-bis(1-benzyl-1H-benzo[d]imidazol-2-yl)pyridine (C33H25N5), was synthesized and characterized by elemental analysis, FT-IR spectroscopy, one- and two-dimensional NMR spectroscopies, and single-crystal X-ray diffraction. In addition, the molecular geometry, vibrational frequencies and gauge-independent atomic orbital (GIAO) 1H and 13C NMR chemical shift values of the title compound in the ground state have been calculated using the density functional theory at the B3LYP/6-311G(d,p) level, and compared with the experimental data. The complete assignments of all vibrational modes were performed by potential energy distributions using VEDA 4 program. The geometrical parameters of the optimized structure are in good agreement with the X-ray crystallographic data, and the theoretical vibrational frequencies and GIAO 1H and 13C NMR chemical shifts show good agreement with experimental values. Besides, molecular electrostatic potential (MEP) distribution, frontier molecular orbitals (FMO) and non-linear optical properties of the title compound were investigated by theoretical calculations at the B3LYP/6-311G(d,p) level. The linear polarizabilities and first hyper polarizabilities of the molecule indicate that the compound is a good candidate of nonlinear optical materials. The thermodynamic properties of the compound at different temperatures were calculated, revealing the correlations between standard heat capacity, standard entropy, standard enthalpy changes and temperatures.

  3. Synthesis, spectroscopic characterization, X-ray structure and DFT studies on 2,6-bis(1-benzyl-1H-benzo[d]imidazol-2-yl)pyridine.

    PubMed

    İnkaya, Ersin; Günnaz, Salih; Özdemir, Namık; Dayan, Osman; Dinçer, Muharrem; Çetinkaya, Bekir

    2013-02-15

    The title molecule, 2,6-bis(1-benzyl-1H-benzo[d]imidazol-2-yl)pyridine (C(33)H(25)N(5)), was synthesized and characterized by elemental analysis, FT-IR spectroscopy, one- and two-dimensional NMR spectroscopies, and single-crystal X-ray diffraction. In addition, the molecular geometry, vibrational frequencies and gauge-independent atomic orbital (GIAO) (1)H and (13)C NMR chemical shift values of the title compound in the ground state have been calculated using the density functional theory at the B3LYP/6-311G(d,p) level, and compared with the experimental data. The complete assignments of all vibrational modes were performed by potential energy distributions using VEDA 4 program. The geometrical parameters of the optimized structure are in good agreement with the X-ray crystallographic data, and the theoretical vibrational frequencies and GIAO (1)H and (13)C NMR chemical shifts show good agreement with experimental values. Besides, molecular electrostatic potential (MEP) distribution, frontier molecular orbitals (FMO) and non-linear optical properties of the title compound were investigated by theoretical calculations at the B3LYP/6-311G(d,p) level. The linear polarizabilities and first hyper polarizabilities of the molecule indicate that the compound is a good candidate of nonlinear optical materials. The thermodynamic properties of the compound at different temperatures were calculated, revealing the correlations between standard heat capacity, standard entropy, standard enthalpy changes and temperatures.

  4. THE FERROELECTRIC AND STRUCTURAL PROPERTIES OF HAFNIUM OXIDE COMPOUNDS,

    DTIC Science & Technology

    HAFNIUM COMPOUNDS, OXIDES), (* FERROELECTRICITY , HAFNIUM COMPOUNDS), (*CRYSTAL STRUCTURE, HAFNIUM COMPOUNDS), DIELECTRIC PROPERTIES, HYSTERESIS... FERROELECTRIC MATERIALS, SOLID SOLUTIONS, X RAY DIFFRACTION, CRYSTAL LATTICES, LOW TEMPERATURE, CALCIUM COMPOUNDS, STRONTIUM COMPOUNDS, LEAD COMPOUNDS, BARIUM COMPOUNDS

  5. Experiments of the selection of a method evaluating the fire resistance of some materials based on macromolecular compounds

    NASA Technical Reports Server (NTRS)

    Stoica, Steln; Sebe, Mircea Octavian

    1987-01-01

    A comparative experimental study on the application of various tests for the evaluation of the fire-resistant properties of plastic materials is presented. On the basis of the results obtained conclusions are drawn on the advantages and disadvantages of the methods used, and a preferred test method is picked, i.e., the introduction of fire retardant materials into the polymers.

  6. Intercalation Compounds: A New Class of Materials as Advanced Solid Lubricants (Wear Life Studies and Differential Thermal Analysis).

    DTIC Science & Technology

    1983-01-08

    intercalation compounds at metal-to-metal contact junctions where "hot spots can reach temperatures as high as 10000C. The intercalated species which comes out ...lubrication on two relatively moving surfaces under essentially dry condi- tions as opposed to oil or grease lubrication. Molybdenum disulfide ( MoS2 ) and...common usage of solids as lubricants is in the form of bonded films. Typical formulations consist of lubricating pigment ( MoS2 ) incorporating either

  7. Ampholine-functionalized hybrid organic-inorganic silica material as sorbent for solid-phase extraction of acidic and basic compounds.

    PubMed

    Wang, Tingting; Chen, Yihui; Ma, Junfeng; Chen, Mingliang; Nie, Chenggang; Hu, Minjie; Li, Ying; Jia, Zhijian; Fang, Jianghua; Gao, Haoqi

    2013-09-20

    A novel sorbent for solid-phase extraction (SPE) was synthesized by chemical immobilization of ampholine on hybrid organic-inorganic silica material. The ampholine-functionalized hybrid organic-inorganic silica sorbent is consisted of aliphatic amine groups, carboxyl groups and long carbon chains, allowing for extraction of both acidic and basic compounds. The retention properties of the developed sorbent were evaluated for 1-hydroxy-2-naphthoic acid (HNA), 1-naphthoic acid (NA), 3-hydroxybenzoic acid (HBA), benzoic acid (BA), sorbic acid (SA), vanillic aldehyde (VA), butyl 4-hydroxybenzoate (BHB), propyl 4-hydroxybenzoate (PHB), ethyl 4-hydroxybenzoate (EHB), and methyl 4-hydroxybenzoate (MHB). The results show that such a sorbent has three types of interaction, i.e., electrostatic interaction, hydrophobic interaction, and hydrogen bonding, exhibiting high extraction efficiency towards the compounds tested. The adsorption capacities of the analytes ranged from 0.61 to 6.54μgmg(-1). The reproducibility of the sorbent preparation was evaluated at three spiking concentration levels, with relative standard deviations (RSDs) of 1.0-10.5%. The recoveries of ten acidic and basic compounds spiked in beverage Coca-Cola(®) sample ranged from 82.5% to 98.2% with RSDs less than 5.8%. Under optimum conditions, the ampholine-functionalized hybrid organic-inorganic silica sorbent rendered higher extraction efficiency for acidic compounds than that of the commercially available ampholine-functionalized silica particles, and was comparable to that of the commercial Oasis WAX and Oasis WCX.

  8. Aerobic Degradation of Dinitrotoluenes and Pathway for Bacterial Degradation of 2,6- Dinitrotoluene.

    DTIC Science & Technology

    2000-01-01

    of 3M4NC, 9.8 t±mol of sodium phosphate (pH 7.0), and cell extract (0.1 been designated Alcaligenes sp. They are represented by strain to 0.5 mg of...protein) in a final volume of 1 ml. The molar extinction coefficients JS867 ( Alcaligenes denitrificans Biolog cluster) and strain JS871 of compounds X...cepacia Pseudomonas sp. 1; 1992 2,4 - + + PR7 Burkholderia cepacia Pseudomonas sp. 1; 1992 2,4 - + + JS850 Burkholderia cepacia None 3; 1995 2,6

  9. 2,2,6,6-Tetramethyl-1-oxopiperidinetribromide and two forms of 1-hydroxy-2,2,6,6-tetramethylpiperidinium bromide salt: Syntheses, crystal structures and theoretical calculations

    NASA Astrophysics Data System (ADS)

    Judith Percino, M.; Cerón, Margarita; Soriano-Moro, Guillermo; Pacheco, José A.; Eugenia Castro, M.; Chapela, Víctor M.; Bonilla-Cruz, José; Saldivar-Guerra, Enrique

    2016-01-01

    The reaction of the nitroxy radical 2,2,6,6-tetramethylpiperidine-N-oxyl (TEMPO) with Br2 has been investigated with CCl4 and hexane to obtain TEMPO-Br salts: 2,2,6,6-tetramethylpiperidine-1-oxopiperidine tribromide [TEMPO] [Br3- ] (I), and the 1-hydroxy-2,2,6,6-tetramethylpiperidinium bromide salts [TEMPH+OHBr-] (II and III). The salt I was isolated in crystalline form directly from the synthesis and II and III by only changing the solvent. The crystals of I belong to the orthorhombic crystal systems with space group Cmc21, a = 10.5596(4) Å, b = 14.0464(4) Å, c = 9.4202(5), and with asymmetric unit of Z = 4. Crystals II belong to Pnna a = 11.9860(3) Å, b = 23.6720(9) Å, c = 7.7051(3) Å while III belongs to Cmc21 with a = 10.2686(3) Å, b = 10.7661(3) Å, c = 10.0274(2) Å; the asymmetric unit of II and III was Z = 8 and Z = 4, respectively. The crystal structure of I shows the Br3- ion as [Br-Br-Br]- for each molecule of TEMPO. The crystal structure of II shows a weak intermolecular hydrogen bond between -N-H⋯Br(1) and O(1)H⋯Br(2) due to the presence of the -N+HOH- moiety. In contrast, crystal III shows intermolecular hydrogen bonding between O(1)H⋯Br(1)⋯HN(1) due to the -N+HOH- moiety. The resulting compounds were characterized by FT-IR and UV-vis spectroscopy. The structural parameters have been compared with the related hydroxylaminotrichlorosilane known from the literature and with results of DFT calculations.

  10. Two-dimensional layered compound based anode materials for lithium-ion batteries and sodium-ion batteries.

    PubMed

    Xie, Xiuqiang; Wang, Shijian; Kretschmer, Katja; Wang, Guoxiu

    2017-03-20

    Rechargeable batteries, such as lithium-ion and sodium-ion batteries, have been considered as promising energy conversion and storage devices with applications ranging from small portable electronics, medium-sized power sources for electromobility, to large-scale grid energy storage systems. Wide implementations of these rechargeable batteries require the development of electrode materials that can provide higher storage capacities than current commercial battery systems. Within this greater context, this review will present recent progresses in the development of the 2D material as anode materials for battery applications represented by studies conducted on graphene, molybdenum disulfide, and MXenes. This review will also discuss remaining challenges and future perspectives of 2D materials in regards to a full utilization of their unique properties and interactions with other battery components.

  11. [Study on action mechanism and material base of compound Danshen dripping pills in treatment of carotid atherosclerosis based on techniques of gene expression profile and molecular fingerprint].

    PubMed

    Zhou, Wei; Song, Xiang-gang; Chen, Chao; Wang, Shu-mei; Liang, Sheng-wang

    2015-08-01

    Action mechanism and material base of compound Danshen dripping pills in treatment of carotid atherosclerosis were discussed based on gene expression profile and molecular fingerprint in this paper. First, gene expression profiles of atherosclerotic carotid artery tissues and histologically normal tissues in human body were collected, and were screened using significance analysis of microarray (SAM) to screen out differential gene expressions; then differential genes were analyzed by Gene Ontology (GO) analysis and KEGG pathway analysis; to avoid some genes with non-outstanding differential expression but biologically importance, Gene Set Enrichment Analysis (GSEA) were performed, and 7 chemical ingredients with higher negative enrichment score were obtained by Cmap method, implying that they could reversely regulate the gene expression profiles of pathological tissues; and last, based on the hypotheses that similar structures have similar activities, 336 ingredients of compound Danshen dripping pills were compared with 7 drug molecules in 2D molecular fingerprints method. The results showed that 147 differential genes including 60 up-regulated genes and 87 down regulated genes were screened out by SAM. And in GO analysis, Biological Process ( BP) is mainly concerned with biological adhesion, response to wounding and inflammatory response; Cellular Component (CC) is mainly concerned with extracellular region, extracellular space and plasma membrane; while Molecular Function (MF) is mainly concerned with antigen binding, metalloendopeptidase activity and peptide binding. KEGG pathway analysis is mainly concerned with JAK-STAT, RIG-I like receptor and PPAR signaling pathway. There were 10 compounds, such as hexadecane, with Tanimoto coefficients greater than 0.85, which implied that they may be the active ingredients (AIs) of compound Danshen dripping pills in treatment of carotid atherosclerosis (CAs). The present method can be applied to the research on material

  12. The 1-((diorganooxy phosphonyl) methyl)-2,4- and -2,6-diamino benzenes and their derivatives

    NASA Technical Reports Server (NTRS)

    Mikroyannidis, John A. (Inventor); Kourtides, Demetrius A. (Inventor)

    1987-01-01

    The 1-((diorganooxy phosphonyl) methyl)-2,4- and -2,6-dinitro- and diamino benzenes are prepared by nitrating an (organo phosphenyl) methyl benzene to produce the dinitro compounds which are then reduced to the diamino compounds. The organo groups (alkyl, haloalkyl, aryl) on the phosphorus may be removed to give the free acids (HO)2P(=0)-. The diamino compounds may be polymerized with dianhydrides or diacyl halides to produce fire and flame resistant polymers which are useful in the manufacture of aircraft structures.

  13. Montmorillonite K-10 catalyzed green synthesis of 2,6-unsubstituted dihydropyridines as potential inhibitors of PDE4.

    PubMed

    Reddy, T Ram; Reddy, G Rajeshwar; Reddy, L Srinivasula; Meda, Chandana Lakshmi T; Parsa, Kishore V L; Kumar, K Shiva; Lingappa, Y; Pal, Manojit

    2013-04-01

    Montmorillonite K-10 mediated MCR of anilines, arylaldehydes and ethyl-3,3-diethoxypropionate in water afforded 2,6-unsubstituted dihydropyridines depending on the nature of anilines employed. A variety of dihydropyridines were prepared by using this green methodology in good yields and montmorillonite K-10 was found to be an inexpensive and reusable catalyst. The structure elaboration of a representative compound was carried out under Heck conditions. Some of the compounds synthesized showed significant inhibition of PDE4B when tested in vitro. Docking studies indicated that one of the ester moieties of these compounds played a key role in their interactions with the PDE4B protein.

  14. Synthesis of chiral macrocyclic or linear pyridine carboxamides from pyridine-2,6-dicarbonyl dichloride as antimicrobial agents.

    PubMed

    Al-Salahi, Rashad A; Al-Omar, Mohamed A; Amr, Abd El-Galil E

    2010-09-20

    A series of chiral linear and macrocyclic bridged pyridines has been prepared starting from pyridine-2,6-dicarbonyl dichloride (2). The coupling of 1 with D-alanyl methyl ester gave 2,6-bis-D-alanyl pyridine methyl ester (3). Hydrazinolysis of 3 with hydrazine hydrate afforded bis-hydrazide 4. The latter was reacted with thiophene-2-carbaldehyde, phthalic anhydride or cyclohexanone to afford bis-carboxamide pyridine derivatives 5-7, respectively. Compound 4 was coupled with p-methoxy- or p-nitroaceto-phenone to yield compounds 8 and 9. In addition, 4 was reacted with 1,2,4,5-benzenetetra-carboxylic acid dianhydride or 1,4,5,8-naphthalenetetracarboxylic acid dianhydride to afford the macrocyclic octacarboxaamide pyridines 10 and 11. The detailed synthesis, spectroscopic data and antimicrobial screening for the synthesized compounds are reported.

  15. Mineralization of the Common Groundwater Pollutant 2,6-Dichlorobenzamide (BAM) and its Metabolite 2,6-Dichlorobenzoic Acid (2,6-DCBA) in Sand Filter Units of Drinking Water Treatment Plants.

    PubMed

    Vandermaesen, Johanna; Horemans, Benjamin; Degryse, Julie; Boonen, Jos; Walravens, Eddy; Springael, Dirk

    2016-09-20

    The intrinsic capacity to mineralize the groundwater pollutant 2,6-dichlorobenzamide (BAM) and its metabolite 2,6-dichlorobenzoic acid (2,6-DCBA) was evaluated in samples from sand filters (SFs) of drinking water treatment plants (DWTPs). Whereas BAM mineralization occurred rarely and only in SFs exposed to BAM, 2,6-DCBA mineralization was common in SFs, including those treating uncontaminated water. Nevertheless, SFs treating BAM contaminated water showed the highest 2,6-DCBA mineralization rates. For comparison, 2,6-DCBA and BAM mineralization were determined in various topsoil samples. As in SF samples, BAM mineralization was rare, whereas 2,6-DCBA mineralization capacity appeared widespread, with high mineralization rates found especially in forest soils. Multivariate analysis showed that in both SF and soil samples, high 2,6-DCBA mineralization correlated with high organic carbon content. Adding a 2,6-DCBA degradation deficient mutant of the BAM mineralizing Aminobacter sp. MSH1 confirmed that 2,6-DCBA produced from BAM is rapidly mineralized by the endogenous microbial community in SFs showing intrinsic 2,6-DCBA mineralization. This study demonstrates that (i) 2,6-DCBA mineralization is widely established in SFs of DWTPs, allowing the mineralization of 2,6-DCBA produced during BAM degradation and (ii) the first metabolic step in BAM mineralization is rare in microbial communities, rather than its further degradation beyond 2,6-DCBA.

  16. Ferrofluid-modified plant-based materials as adsorbents for batch separation of selected biologically active compounds and xenobiotics

    NASA Astrophysics Data System (ADS)

    Safarik, Ivo; Safarikova, Mirka; Weyda, Frantisek; Mosiniewicz-Szablewska, Ewa; Slawska-Waniewska, Anna

    2005-05-01

    Spruce sawdust was magnetically modified after contact with water-based magnetic fluid. Magnetic and microscopy characterization of the prepared material was performed. Magnetic sawdust was efficiently used for the adsorption of water-soluble organic dyes (maximum adsorption capacity reached 50 mg g -1) and purification of hen egg white lysozyme (96% purity achieved in a single step).

  17. Solvatochromism of symmetrical 2,6-distyrylpyridines. An experimental and theoretical study.

    PubMed

    Marković, Jelena M; Trišović, Nemanja P; Mutavdžić, Dragosav; Radotić, Ksenija; Juranić, Ivan O; Drakulić, Branko J; Marinković, Aleksandar D

    2015-01-25

    Seven symmetrical 2,6-distyrylpyridines, phenyl-substituted with hydrogen-bond donors, hydrogen-bond acceptors, halogens and hydrophobic moieties were synthesized and their spectroscopic characterization was done. Solvent effects on the absorption and fluorescence spectra were analyzed and quantified using the Kamlet-Taft and Catalán approach. The obtained results were rationalized by comparison of electrostatic potentials of the molecules in the ground and in excited state and by comparison of the frontier molecular orbitals (HOMO and LUMO), derived from quantum-mechanical calculations (HF, DFT, MP2). Analysis of the results revealed an important influence of non-specific (dispersive) interactions on the solvatochromic behavior of the compounds. 1D and 2D NMR data, in silico obtained conformational assembly of the compound, and the NMR analysis of molecular flexibility in solution (NAMFIS), were used to estimate population of conformers and to deconvolute the UV-Vis spectrum of representative derivative; inferring that the conformational assembly is more complex than was assumed in so far published literature data for this class of compounds. Along with this, the emission spectra of the representative compounds were decomposed by the Multivariate Curve Resolution analysis.

  18. Development of double-perovskite compounds as cathode materials for low-temperature solid oxide fuel cells.

    PubMed

    Yoo, Seonyoung; Jun, Areum; Ju, Young-Wan; Odkhuu, Dorj; Hyodo, Junji; Jeong, Hu Young; Park, Noejung; Shin, Jeeyoung; Ishihara, Tatsumi; Kim, Guntae

    2014-11-24

    A class of double-perovskite compounds display fast oxygen ion diffusion and high catalytic activity toward oxygen reduction while maintaining excellent compatibility with the electrolyte. The astoundingly extended stability of NdBa(1-x)Ca(x)Co2O(5+δ) (NBCaCO) under both air and CO2-containing atmosphere is reported along with excellent electrochemical performance by only Ca doping into the A site of NdBaCo2O(5+δ) (NBCO). The enhanced stability can be ascribed to both the increased electron affinity of mobile oxygen species with Ca, determined through density functional theory calculations and the increased redox stability from the coulometric titration.

  19. Scalable, chromatography-free synthesis of alkyl-tethered pyrene-based materials. Application to first-generation "archipelago model" asphaltene compounds.

    PubMed

    Diner, Colin; Scott, David E; Tykwinski, Rik R; Gray, Murray R; Stryker, Jeffrey M

    2015-02-06

    In this paper, we report a highly efficient, scalable approach to the total synthesis of conformationally unrestricted, electronically isolated arrays of alkyl-tethered polycyclic aromatic chromophores. This new class of modular molecules consists of polycyclic aromatic "islands" comprising significant structural fragments present in unrefined heavy petroleum, tethered together by short saturated alkyl chains, as represented in the "archipelago model" of asphaltene structure. The most highly branched archipelago compounds reported here share an architecture with first-generation dendrimeric constructs, making the convergent, chromatography-free synthesis described herein particularly attractive for further extensions in scope and applications to materials chemistry. The syntheses are efficient, selective, and readily adaptable to a multigram scale, requiring only inexpensive, "earth-abundant" transition-metal catalysts for cross-coupling reactions and extraction and fractional crystallization for purification. This approach avoids typical limitations in cost, scale, and operational practicality. All of the archipelago compounds and synthetic intermediates have been fully characterized spectroscopically and analytically. The solid-state structure of one archipelago model compound has been determined by X-ray crystallography.

  20. Penta-cyclo-[9.3.1.1(2,6).1(4,8).1(9,13)]octa-deca-1(2),8(9)-diene.

    PubMed

    Ioannou, Savvas; Moushi, Eleni

    2012-07-01

    The title compound, C(18)H(24), was the main product of thermolysis of noradamantene dimer (hepta-cyclo-[9.3.1.1(2,6).1(4,8).1(9,13).0(1,9).0(2,8)]octa-deca-ne). The crystal structure was determined to prove that the thermolysis product of noradamantene dimer is favored by stretch release due to ring opening of the four-membered ring. The bond length of the quaternary C atoms of the starting material was calculated as 1.6 Å, enlarged in comparison to other single bonds. After the rearrangement, the stretch release of the above carbons leads to an increase of the distance between them (2.824 Å) with respect to the crystallographic data.

  1. Switching and memory characteristics of thin films of an ambipolar organic compound: effects of device processing and electrode materials

    NASA Astrophysics Data System (ADS)

    Lee, Myung-Won; Pearson, Christopher; Moon, Tae Jung; Fisher, Alison L.; Petty, Michael C.

    2014-12-01

    We report on the effects of device processing conditions, and of changing the electrode materials, on the switching and negative differential resistance (NDR) behaviour of metal/organic thin film/metal structures. The organic material was an ambipolar molecule containing both electron transporting (oxadiazole) and hole transporting (carbazole) chemical groups. Switching and NDR effects are observed for device architectures with both electrodes consisting of aluminium; optimized switching behaviour is achieved for structures incorporating gold nanoparticles. If one of the Al electrodes is replaced by a higher work function metal or coated with an electron-blocking layer, switching and NDR are no longer observed. The results are consistent with a model based on the creation and destruction of Al filaments within the thin organic layer.

  2. Determination of major phenolic compounds in Echinacea spp. raw materials and finished products by high-performance liquid chromatography with ultraviolet detection: single-laboratory validation matrix extension.

    PubMed

    Brown, Paula N; Chan, Michael; Paley, Lori; Betz, Joseph M

    2011-01-01

    A method previously validated to determine caftaric acid, chlorogenic acid, cynarin, echinacoside, and cichoric acid in echinacea raw materials has been successfully applied to dry extract and liquid tincture products in response to North American consumer needs. Single-laboratory validation was used to assess the repeatability, accuracy, selectivity, LOD, LOQ, analyte stability (ruggedness), and linearity of the method, with emphasis on finished products. Repeatability precision for each phenolic compound was between 1.04 and 5.65% RSD, with HorRat values between 0.30 and 1.39 for raw and dry extract finished products. HorRat values for tinctures were between 0.09 and 1.10. Accuracy of the method was determined through spike recovery studies. Recovery of each compound from raw material negative control (ginseng) was between 90 and 114%, while recovery from the finished product negative control (maltodextrin and magnesium stearate) was between 97 and 103%. A study was conducted to determine if cichoric acid, a major phenolic component of Echinacea purpurea (L.) Moench and E. angustifolia DC, degrades during sample preparation (extraction) and HPLC analysis. No significant degradation was observed over an extended testing period using the validated method.

  3. Determination of Major Phenolic Compounds in Echinacea spp. Raw Materials and Finished Products by High-Performance Liquid Chromatography with Ultraviolet Detection: Single-Laboratory Validation Matrix Extension

    PubMed Central

    Brown, Paula N.; Chan, Michael; Paley, Lori; Betz, Joseph M.

    2013-01-01

    A method previously validated to determine caftaric acid, chlorogenic acid, cynarin, echinacoside, and cichoric acid in echinacea raw materials has been successfully applied to dry extract and liquid tincture products in response to North American consumer needs. Single-laboratory validation was used to assess the repeatability, accuracy, selectivity, LOD, LOQ, analyte stability (ruggedness), and linearity of the method, with emphasis on finished products. Repeatability precision for each phenolic compound was between 1.04 and 5.65% RSD, with HorRat values between 0.30 and 1.39 for raw and dry extract finished products. HorRat values for tinctures were between 0.09 and 1.10. Accuracy of the method was determined through spike recovery studies. Recovery of each compound from raw material negative control (ginseng) was between 90 and 114%, while recovery from the finished product negative control (maltodextrin and magnesium stearate) was between 97 and 103%. A study was conducted to determine if cichoric acid, a major phenolic component of Echinacea purpurea (L.) Moench and E. angustifolia DC, degrades during sample preparation (extraction) and HPLC analysis. No significant degradation was observed over an extended testing period using the validated method. PMID:22165004

  4. Anisotropic thermoelectric properties of layered compounds in SnX2 (X = S, Se): a promising thermoelectric material.

    PubMed

    Sun, Bao-Zhen; Ma, Zuju; He, Chao; Wu, Kechen

    2015-11-28

    Thermoelectrics interconvert heat to electricity and are of great interest in waste heat recovery, solid-state cooling and so on. Here we assessed the potential of SnS2 and SnSe2 as thermoelectric materials at the temperature gradient from 300 to 800 K. Reflecting the crystal structure, the transport coefficients are highly anisotropic between a and c directions, in particular for the electrical conductivity. The preferred direction for both materials is the a direction in TE application. Most strikingly, when 800 K is reached, SnS2 can show a peak power factor (PF) of 15.50 μW cm(-1) K(-2) along the a direction, while a relatively low value (11.72 μW cm(-1) K(-2)) is obtained in the same direction of SnSe2. These values are comparable to those observed in thermoelectrics such as SnSe and SnS. At 300 K, the minimum lattice thermal conductivity (κmin) along the a direction is estimated to be about 0.67 and 0.55 W m(-1) K(-1) for SnS2 and SnSe2, respectively, even lower than the measured lattice thermal conductivity of Bi2Te3 (1.28 W m(-1) K(-1) at 300 K). The reasonable PF and κmin suggest that both SnS2 and SnSe2 are potential thermoelectric materials. Indeed, the estimated peak ZT can approach 0.88 for SnSe2 and a higher value of 0.96 for SnS2 along the a direction at a carrier concentration of 1.94 × 10(19) (SnSe2) vs. 2.87 × 10(19) cm(-3) (SnS2). The best ZT values in SnX2 (X = S, Se) are comparable to that in Bi2Te3 (0.8), a typical thermoelectric material. We hope that this theoretical investigation will provide useful information for further experimental and theoretical studies on optimizing the thermoelectric properties of SnX2 materials.

  5. Carcinogenesis in Syrian hamsters by N-nitroso-2,6-dimethylmorpholine, its cis and trans isomers, and the effect of deuterium labeling

    SciTech Connect

    Rao, M.S.; Scarpelli, D.G.; Lijinsky, W.

    1981-01-01

    Groups of 20 Syrian male golden hamsters were treated by gavage with solutions of the cis and trans isomers of N-nitroso-2,6-dimethylmorpholine in olive oil. Two doses of each isomer were given for the same time and the ratios of the concentrations corresponded with the ratio in the normally prepared mixture, 2 parts cis to 1 part trans. The cis isomer was more potent in inducing tumors of the liver and pancreas than the trans isomer. The effect of replacement of hydrogen with deuterium at the positions alpha and beta to the nitroso function on carcinogenic potency was examined by administering by gavage the respective isotopically labeled compounds to groups of 20 male hamsters. Each labeled sample constituted a mixture of cis and trans isomers in the ratio of approximately 2 to 1, and the dose was identical with that of the unlabeled sample of the nitrosamine. The beta deuterium labeled compound was less carcinogenic and the alpha deuterium labeled compound was more carcinogenic than the unlabeled material. There was not significant difference between the isomers in activation to a bacterial mutagen by pancreas microsomes or in binding to DNA of the pancreas.

  6. Cationic coordination compound Cs2Hg3I8 for IR NLO material: Synthesis, crystal growth and characterizations

    NASA Astrophysics Data System (ADS)

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

    2015-06-01

    Single crystals Cs2Hg3I8 of dimensions 5 × 3 × 4 mm3 were grown by solution growth method at room temperature and structurally characterized by single crystal X - ray diffraction. Cs2Hg3I8 compound crystallizes in a noncentrosymmetric space group Cm with the crystal data of a = 7.4415 Å, b = 21.6629 Å, c = 7.6726 Å, α, β = 90°, γ = 108.05° and Z = 2. The grown crystals were characterized by powder X - ray diffraction analysis and the various diffraction planes are indexed. The presence of functional groups was identified qualitatively by Fourier transform infrared and FT - Raman spectral analyses. Ultraviolet - visible spectral analyses shows that the crystal has low UV cut off at 388 nm combined with very good transparency of 98 % in a wide range. The optical band gap was estimated to be 3 eV. Mechanical hardness of the grown crystal Cs2Hg3I8 was determined. The dielectric response of the crystal with varying frequencies was studied. Differential scanning calorimetry (DSC) analysis shows that the grown crystal has very good thermal stability up to 97.5°C.

  7. Materialism.

    PubMed

    Melnyk, Andrew

    2012-05-01

    Materialism is nearly universally assumed by cognitive scientists. Intuitively, materialism says that a person's mental states are nothing over and above his or her material states, while dualism denies this. Philosophers have introduced concepts (e.g., realization and supervenience) to assist in formulating the theses of materialism and dualism with more precision, and distinguished among importantly different versions of each view (e.g., eliminative materialism, substance dualism, and emergentism). They have also clarified the logic of arguments that use empirical findings to support materialism. Finally, they have devised various objections to materialism, objections that therefore serve also as arguments for dualism. These objections typically center around two features of mental states that materialism has had trouble in accommodating. The first feature is intentionality, the property of representing, or being about, objects, properties, and states of affairs external to the mental states. The second feature is phenomenal consciousness, the property possessed by many mental states of there being something it is like for the subject of the mental state to be in that mental state. WIREs Cogn Sci 2012, 3:281-292. doi: 10.1002/wcs.1174 For further resources related to this article, please visit the WIREs website.

  8. Effect of Raw Material, Pressing and Glycosidase on the Volatile Compound Composition of Wine Made From Goji Berries.

    PubMed

    Yuan, Guanshen; Ren, Jie; Ouyang, Xiaoyu; Wang, Liying; Wang, Mengze; Shen, Xiaodong; Zhang, Bolin; Zhu, Baoqing

    2016-10-02

    This study investigated the effect of raw material, pressing, and glycosidase on the aromatic profile of goji berry wine. The free-run and the pressed juice of dried and fresh goji berries were used for wine production, whereas glycosidase was applied to wine after fermentation. Dried goji berry fermented wine exhibited much stronger fruity, floral, caramel, and herbaceous odors due to higher levels of esters, β-ionone and methionol. However, fresh berry fermented wine possessed stronger chemical notes due to higher levels of 4-ethylphenol. Pressing treatment reduced the fruity and caramel odors in these fermented wines, and fresh berry free-run juice fermented wine exhibited the least floral aroma. Glycosidase addition did not alter the aromatic composition of wines. The principal component analysis indicated that goji raw material played a primary role in differentiating the aromatic profiles of the wines due to the difference on the content of 20 esters, nine benzenes, eight aldehydes/ketones, three acids, two alcohols and six other volatiles. The content differences on isopentyl alcohol, styrene, benzyl alcohol, 1-octanol, (E)-5-decen-1-ol, 1-hexanol, and β-cyclocitral resulted in the segregation of the wines with and without the pressing treatment, especially for fresh berry fermented wine.

  9. Recent advances in high performance poly(lactide): From ``green'' plasticization to super-tough materials via (reactive) compounding

    NASA Astrophysics Data System (ADS)

    Kfoury, Georgio; Raquez, Jean-Marie; Hassouna, Fatima; Odent, Jérémy; Toniazzo, Valérie; Ruch, David; Dubois, Philippe

    2013-12-01

    Due to its origin from renewable resources, its biodegradability, and recently, its industrial implementation at low costs, poly(lactide) (PLA) is considered as one of the most promising ecological, bio-sourced and biodegradable plastic materials to potentially and increasingly replace traditional petroleum derived polymers in many commodity and engineering applications. Beside its relatively high rigidity (high tensile strength and modulus compared with many common thermoplastics such as poly(ethylene terephthalate) (PET), high impact poly(styrene) (HIPS) and poly(propylene) (PP)), PLA suffers from an inherent brittleness, which can limit its applications especially where mechanical toughness such as plastic deformation at high impact rates or elongation is required. Therefore, the curve plotting stiffness vs. impact resistance and ductility must be shifted to higher values for PLA-based materials, while being preferably fully bio-based and biodegradable upon the application. This review aims to establish a state of the art focused on the recent progresses and preferably economically viable strategies developed in the literature for significantly improve the mechanical performances of PLA. A particular attention is given to plasticization as well as to impact resistance modification of PLA in the case of (reactive) blending PLA-based systems.

  10. NTP Toxicology and Carcinogenesis Studies of 2,6-Xylidine (2,6-Dimethylaniline) (CAS No. 87-62-7) in Charles River CD Rats (Feed Studies).

    PubMed

    1990-01-01

    study. The epithelium of the nasal cavity was the primary site of compound-related neoplastic and nonneoplastic lesions. The incidences of both papillomas and carcinomas of the nasal cavity were significantly increased in high dose male and female rats. Carcinomas or adenocarcinomas (combined) occurred in 28/56 high dose males, 24/56 high dose females, and 1/56 mid dose females. Papillary adenomas occurred in 10/56 high dose males, 2/56 mid dose males, and 6/56 high dose females. None occurred in the other groups. The carcinomas were highly invasive and frequently destroyed the nasal turbinates and nasal septum. Metastasis to the brain was present in 5/56 male and 7/56 females high dose rats. Malignant mesenchymal tumors were observed in the nasal cavity. Rhabdomyosarcomas occurred in two high dose male rats and two high dose female rats. These rare malignant tumors have not been previously reported at this site in Sprague Dawley rats. Malignant mixed tumors having features of adenocarcinomas and rhabdomyosarcomas were reported in one high dose male and one high dose female rat. One undifferentiated sarcoma was seen in a high dose female rat. The nonneoplastic lesions observed in the nasal cavity included acute inflammation, epithelial hyperplasia, and squamous metaplasia. The incidences of subcutaneous tissue fibromas were increased in high dose male and female rats (male: control, 0/56; low dose, 1/56; mid dose, 2/56; high dose, 4/56; female: 0/56; 2/56; 1/56; 4/56) and were dose related. Subcutaneous fibrosarcomas were observed in three high dose females, one high dose male, one mid dose female, one low dose male, and one control female. A significant dose-related increase occurred in the incidence of female rats with neoplastic nodules of the liver (0/56; 1/56; 2/56; 4/55). This increase was significant in the high dose group by the incidental tumor test. Conclusions: Under the conditions of these 2-year feed studies, 2,6-xylidine was clearly carcinogenic for male

  11. Nanotechnology in environmental remediation: degradation of volatile organic compounds (VOCs) over visible-light-active nanostructured materials.

    PubMed

    Selvaraj, Rengaraj; Al-Kindy, Salma M Z; Silanpaa, Mika; Kim, Younghun

    2014-01-01

    Volatile organic compounds (VOCs) are major pollutants and are considered to be one of the most important contaminants generated by human beings living in urban and industrial areas. Methyl tert-butyl ether (MTBE) is a VOC that has been widely used as a gasoline additive to reduce VOC emissions from motor vehicles. However, new gasoline additives like MTBE are having negative environmental impacts. Recent survey reports clearly show that groundwater is often polluted owing to leakage of petroleum products from underground storage tanks. MTBE is highly soluble in water (e.g., 0.35-0.71 M) and has been detected at high concentrations in groundwater. The presence of MTBE in groundwater poses a potential health problem. The documented effects of MTBE exposure are headaches, vomiting, diarrhea, fever, cough, muscle aches, sleepiness, disorientation, dizziness, and skin and eye irritation. To address these problems, photocatalytic treatment is the preferred treatment for polluted water. In the present work, a simple and template-free solution phase synthesis method has been developed for the preparation of novel cadmium sulfide (CdS) hollow microspheres using cadmium nitrate and thioacetamide precursors. The synthesized products have been characterized by a variety of methods, including X-ray powder diffraction, high-resolution scanning electron microscopy (HR-SEM), X-ray photoelectron spectroscopy, and UV-visible diffused reflectance spectroscopy. The HR-SEM measurements revealed the spherical morphology of the CdS microspheres, which evolved by the oriented aggregation of the primary CdS nanocrystals. Furthermore, studies of photocatalytic activity revealed that the synthesized CdS hollow microspheres exhibit an excellent photocatalytic performance in rapidly degrading MTBE in aqueous solution under visible light illumination. These results suggest that CdS microspheres will be an interesting candidate for photocatalytic detoxification studies under visible light

  12. Synthesis, characterization, and properties of peroxo-based oxygen-rich compounds for potential use as greener high energy density materials

    NASA Astrophysics Data System (ADS)

    Gamage, Nipuni-Dhanesha Horadugoda

    One main aspect of high energy density material (HEDM) design is to obtain greener alternatives for HEDMs that produce toxic byproducts. Primary explosives lead azide, lead styphnate, and mercury fulminate contain heavy metals that cause heavy metal poisoning. Leaching of the widely used tertiary explosive NH4ClO4 into groundwater has resulted in human exposure to ClO4-- ions, which cause disruptions of thyroid related metabolic pathways and even thyroid cancer. Many research efforts to find replacements have gained little success. Thus, there is a need for greener HEDMs. Peroxo-based oxygen-rich compounds are proposed as a potential new class of greener HEDMs due to the evolution of CO2 and/or CO, H2O, and O 2 as the main decomposition products. Currently, triacetone triperoxide (TATP), diacetone diperoxide (DADP), hexamethylene triperoxide diamine (HMTD), and methyl ethyl ketone peroxide (MEKP) are the only well-studied highly energetic peroxides. However, due to their high impact and friction sensitivities, low thermal stabilities, and low detonation velocities they have not found any civil or military HEDM applications. In this dissertation research, we have synthesized and fully characterized four categories of peroxo-based compounds: tert-butyl peroxides, tert-butyl peroxy esters, hydroperoxides, and peroxy acids to perform a systematic study of their sensitivities and the energetic properties for potential use as greener HEDMs. tert-Butyl peroxides were not sensitive to impact, friction, or electrostatic spark. Hence, tert-butyl peroxides can be described as fairly safe peroxo-based compounds to handle. tert-Butyl peroxy esters were all surprisingly energetic (4896--6003 m/s), despite the low oxygen and nitrogen contents. Aromatic tert -butyl peroxy esters were much lower in impact and friction sensitivities with respect to the known peroxo-based explosives. These are among the first low sensitivity peroxo-based compounds that can be categorized as secondary

  13. Synthesis, crystal growth and characterization of a chiral compound (triphenylphosphine oxide cadmium iodide): A new semiorganic nonlinear optical material

    NASA Astrophysics Data System (ADS)

    Santhakumari, R.; Ramamurthi, K.; Stoeckli-Evans, Helen; Hema, R.; Nirmala, W.

    2011-05-01

    Synthesis of semiorganic material, triphenylphosphine oxide cadmium iodide (TPPOCdI), is reported for the first time. Employing the temperature reduction method, a crystal of size 16×7×6 mm 3 was grown from dimethyl sulfoxide (DMSO) solution. Three dimensional crystal structure of the grown crystal was determined by single crystal X-ray diffraction study. The complex crystallizes in the chiral orthorhombic space group P2 12 12 1. FTIR study was carried out in order to confirm the presence of the functional groups. UV-vis-NIR spectral studies show that the crystal is transparent in the wavelength range of 290-1100 nm. The microhardness test was carried out, and the load hardness was measured. Thermogravimetric and differential thermal analyses reveal the thermal stability of the crystal. Second harmonic generation efficiency of the powdered TPPOCdI, tested using Nd: YAG laser, is ∼0.65 times that of potassium dihydrogen orthophosphate.

  14. [Screening of new 2,4- and 2,6-dinitroaniline derivates for phytotoxicity and antimitotic activity].

    PubMed

    Ozheredov, S P; Emets, A I; Brytsun, V N; Ozheredova, I P; Lozinskiĭ, M O; Blium, Ia B

    2009-01-01

    The results of Allium-test screening of new 2,4- and 2,6-dinitroaniline derivates on antimitotic activity and phytotoxicity are presented in the work. It is revealed that all studied compounds which are derivates of 2,4-dinitroaniline, 2,6-dinitro-(4-fluoromethyl)-aniline as well as (methylsulfonyl) nitrobenzol, can evoke a change in mitotic index value, an appearance of cytogenetic damages and also have phytotoxic effect on Allium cepa seedling roots. On data obtained the continuation of investigation the action of N-(2,4-dinitrophenyl)-orto-aminobenzoic acid, N,N-diethyl-2,6-dinitro-4-(trifluoromethyl)-aniline and 1-methylsulfonyl-3-nitrobenzol as potential herbicides is proposed.

  15. Synthesis, spectral and structural studies of alkyl 2-(3-alkyl-2,6-diarylpiperidin-4-ylidene)hydrazinecarboxylate derivatives: Crystal and molecular structure of methyl 2-(3-methyl-2,6-diphenylpiperidin-4-ylidene)hydrazinecarboxylate

    NASA Astrophysics Data System (ADS)

    Udhaya Kumar, C.; Sethukumar, A.; Velayutham Pillai, M.; Arul Prakasam, B.; Ramalingan, C.; Vidhyasagar, T.

    2016-05-01

    An efficient synthetic route with good overall yields to synthesize alkyl 2-(3-alkyl-2,6-diarylpiperidin-4-ylidene)hydrazinecarboxylates (7-14) is reported. All the synthesized compounds were characterized by their analytical and spectral (IR, 1H, 13C and 2D NMR) data. Single crystal X-ray structural analysis of compound 7, evidences that the configuration about Cdbnd N double bond is syn to C5 carbon (E-form) and exists in normal chair conformation with equatorial orientations of all the substituents.

  16. Intermetallic Compounds

    NASA Astrophysics Data System (ADS)

    Takagiwa, Y.; Matsuura, Y.; Kimura, K.

    2014-06-01

    We have focused on the binary narrow-bandgap intermetallic compounds FeGa3 and RuGa3 as thermoelectric materials. Their crystal structure is FeGa3-type (tetragonal, P42/ mnm) with 16 atoms per unit cell. Despite their simple crystal structure, their room temperature thermal conductivity is in the range 4-5-W-m-1-K-1. Both compounds have narrow-bandgaps of approximately 0.3-eV near the Fermi level. Because their Seebeck coefficients are quite large negative values in the range 350-<-| S 373K|-<-550- μV-K-1 for undoped samples, it should be possible to obtain highly efficient thermoelectric materials both by adjusting the carrier concentration and by reducing the thermal conductivity. Here, we report the effects of doping on the thermoelectric properties of FeGa3 and RuGa3 as n and p-type materials. The dimensionless figure of merit, ZT, was significantly improved by substitution of Sn for Ga in FeGa3 (electron-doping) and by substitution of Zn for Ga in RuGa3 (hole-doping), mainly as a result of optimization of the electronic part, S 2 σ.

  17. Metrological effectiveness of an analytical method for volatile organic compounds standard materials using post-column reaction GC/FID system.

    PubMed

    Watanabe, Takuro; Kato, Kenji; Tsunoda, Kin-ichi; Maeda, Tsuneaki

    2008-06-30

    The metrological effectiveness of an analytical method using the post-column reaction GC/FID system was evaluated. The SI-traceable certified reference material (CRM), the eight ester phthalates mixture standard solution, was used as a sample. We assigned specific value to n-eicosane and it was used as an internal standard. A known quantity of n-eicosane was added to the CRM, and the mixture was measured with the post-column reaction GC/FID system. Six phthalate esters were chromatographically separated and determined. The assigned values by our system are in good agreement with the certified values of the CRM, and the combined uncertainties of the measurements by the present system were better than those of the CRM. Our method is classified as a primary ratio method and the specific values of many organic compounds can be assigned very precisely by using a small number of reference materials. Also, the method can make it possible to avoid the purity determination of raw materials and directly to assign their specific values after the preparation of the standard mixture. Conclusively, this post-column reaction GC/FID system is very effective for the chemical metrology.

  18. Preparation of a sewage sludge laboratory quality control material for butyltin compounds and their determination by isotope-dilution mass spectrometry.

    PubMed

    Zuliani, Tea; Milačič, Radmila; Ščančar, Janez

    2012-05-01

    The characterisation of a laboratory quality control material (QCM) for dibutyltin (DBT) and tributyltin (TBT) in sewage sludge is described. The reference values were determined by the use of two different types of isotope-dilution mass spectrometry: gas chromatography-mass spectrometry and gas chromatography-inductively coupled plasma mass spectrometry. To avoid possible analytical errors such as non-quantitative extraction and species degradation during sample preparation, different extraction methods were tested (microwave- and ultrasound-assisted extraction and mechanical stirring). The reference values were based on the unweighted means of results from the homogenisation and characterisation studies. The reference values obtained were 1,553 ± 87 and 534 ± 38 ng Sn g(-1) for DBT and TBT, respectively. In the uncertainty budget estimation, the sample inhomogeneity and between-method imprecision were taken into account. The concentrations of DBT and TBT in QCM are similar to those in the harbour sediment certified reference material PACS-2. Likewise, the levels of DBT and TBT are in the range of these compounds normally present in sewage sludge worldwide. In the future, the QCM will be used for an intercomparison study on DBT and TBT in sewage sludge, and as a day-to-day QCM during studies concerning the application of sewage sludge as an additive to artificial soil or as a raw material in civil engineering construction.

  19. Exploration of new multifunctional magnetic materials based on a variety of Heusler alloys and rare-earth compounds

    NASA Astrophysics Data System (ADS)

    Pathak, Arjun Kumar

    2011-12-01

    Magnetic, magnetocaloric, magnetotransport and magnetoelastic properties of Ni-Mn-X (X = In, and Ga) Heusler alloys and La-Fe-Si based rare earth compounds have been synthesized and investigated by x-ray diffraction, magnetization, strain, and electrical resistivity measurements. The phase transitions, magnetic, magnetocaloric, magnetotransport and magnetoelastic properties strongly depend on the composition of these systems. In Ni50Mn50-xInx with x = 13.5, magnetocaloric and magnetotransport properties associated with the paramagnetic martensitic to paramagnetic austenitic transformation were studied. It was shown that magnetic entropy changes (DeltaSM) and magnetoresistance (MR) associated with this transformation are larger and the hysteresis effect is significantly lower when compared to that associated with paramagnetic-ferromagnetic transitions or ferromagnetic-antiferromagnetic/paramagnetic transitions in other systems. The Hall resistivity and the Hall angle shows unusual behavior in the vicinity of the martensitic phase transition for Ni50Mn 50-xInx with x = 15.2. The observed Hall resistivity and Hall angle are 50 μO·cm and tan-1 0.5, respectively. It was observed that the presence of Ge, Al and Si atoms on the In sites strongly affects the crystal structure, and the electric and magnetic behaviors of Ni50Mn35In15. It was found that the partial substitution of In atoms by Si in Ni50Mn35In15 results in an increase in the magnetocaloric effect, exchange bias and shape memory effect. In Ni50Mn35In15-xSi x, the peak values of positive DeltaSM for magnetic field changes H = 5 T were found to depend on composition and vary from 82 J·kg -1·K-1 for x = 1 (at T = 275 K) to 124 J·kg -1·K-1 for x = 3 (at T = 239 K). The partial substitution of Ni by Co in Ni50Mn35In15 significantly improves the magnetocaloric effect and MR in the vicinity of martensitic transition. In addition, significantly large inverse DeltaS M and MR were observed at the inverse

  20. Aryl sulfate formation in sea urchins (Strongylocentrotus droebachiensis) ingesting marine algae (Fucus distichus) containing 2,6-dimethylnapthalene

    SciTech Connect

    Malins, D.C.; Roubal, W.T.

    1982-04-01

    The metabolism of tritiated 2,6-dimethylnapthalene (2,6-DMN) was studied in sea urchins (Strongylocentrotus droebachiensis) feeding on marine algae (Fucus distichus). The Fucus accumulated this hydrocarbon from sea water without converting it to metabolites. Most of the tritium accumulated by the sea urchins (e.g., 70.8% after 3 days) from feeding on 2,6-DMN-exposed Fucus was present in the exoskeleton (shell and spines). Moreover, after 3 days feeding, about 90% of the tritium in the total metabolite fraction of the gonads and digestive tract of the sea urchin was present as sulfate derivatives. These metabolites were identified through hydrolysis with aryl sulfatase, followed by thin-layer chromatography of the products. After 14 days of feeding, the tritium associated with the sulfate derivatives decreased in the gonads and digestive tract to 61 and 65%, respectively, of the total metabolite fraction. Hydroxy compounds from sulfatase hydrolysis were chromatographed using multiple elutions with toluene. The hydroxy isomers were separated and the R/sub f/ values were compared to those of pure reference compounds. The data indicated that 80% of the 2,6-dimethylnaphtyl sulfate contained the sulfate on the 1 and/or 3 position of the aromatic ring. Moreover, 6-methyl-2-naphthalenemethanol was not detected, which implies that sea urchins, unlike fish, metabolize alkyl-substituted aromatic hydrocarbons primarily through aromatic ring oxidations.

  1. Relationship between anode material, supporting electrolyte and current density during electrochemical degradation of organic compounds in water.

    PubMed

    Guzmán-Duque, Fernando L; Palma-Goyes, Ricardo E; González, Ignacio; Peñuela, Gustavo; Torres-Palma, Ricardo A

    2014-08-15

    Taking crystal violet (CV) dye as pollutant model, the electrode, electrolyte and current density (i) relationship for electro-degrading organic molecules is discussed. Boron-doped diamond (BDD) or Iridium dioxide (IrO2) used as anode materials were tested with Na2SO4 or NaCl as electrolytes. CV degradation and generated oxidants showed that degradation pathways and efficiency are strongly linked to the current density-electrode-electrolyte interaction. With BDD, the degradation pathway depends on i: If ii(lim), generated oxidants play a major role in the CV elimination. When IrO2 was used, CV removal was not dependent on i, but on the electrolyte. Pollutant degradation in Na2SO4 on IrO2 seems to occur via IrO3; however, in the presence of NaCl, degradation was dependent on the chlorinated oxidative species generated. In terms of efficiency, the Na2SO4 electrolyte showed better results than NaCl when BDD anodes were employed. On the contrary, NaCl was superior when combined with IrO2. Thus, the IrO2/Cl(-) and BDD/SO4(2-) systems were better at removing the pollutant, being the former the most effective. On the other hand, pollutant degradation with the BDD/SO4(2-) and IrO2/Cl(-) systems is favored at low and high current densities, respectively.

  2. (Sm,Zr)(Fe,Co)11.0-11.5Ti1.0-0.5 compounds as new permanent magnet materials

    NASA Astrophysics Data System (ADS)

    Kuno, Tomoko; Suzuki, Shunji; Urushibata, Kimiko; Kobayashi, Kurima; Sakuma, Noritsugu; Yano, Masao; Kato, Akira; Manabe, Akira

    2016-02-01

    We investigated (Sm,Zr)(Fe,Co)11.0-11.5Ti1.0-0.5 compounds as permanent magnet materials. Good magnetic properties were observed in (Sm0.8Zr0.2)(Fe0.75Co0.25)11.5Ti0.5 powder containing a limited amount of the α-(Fe, Co) phase, including saturation polarization (Js) of 1.63 T, an anisotropic field (Ha) of 5.90 MA/m at room temperature, and a Curie temperature (Tc) of about 880 K. Notably, Js and Ha remained above 1.5 T and 3.70 MA/m, respectively, even at 473 K. The high-temperature magnetic properties of (Sm0.8Zr0.2)(Fe0.75Co0.25)11.5Ti0.5 were superior to those of Nd2Fe14B.

  3. The vertical distribution of selected trace metals and organic compounds in bottom materials of the proposed lower Columbia River export channel, Oregon, 1984

    USGS Publications Warehouse

    Fuhrer, Gregory J.; Horowitz, Arthur J.

    1989-01-01

    A proposal to deepen the lower Columbia River navigation channel in Oregon prompted a study of the vertical distribution of selected trace metals and organic compounds in bottom sediments. These data are needed to evaluate the effects of dredging and disposal operations. Elutriation testing of bottom material indicated chemical concentrations as large as 900 ug/L for barium, 6,500 ug/L for manganese, and 14 ug/L for nickel. The amount of oxygen present during elutriation testing of reduced bottom material was shown to have a negligble effect on manganese elutriate-test concentrations, but it did affect barium and iron concentrations. Sediment-associated organochlorine compounds detected in bottom-sediment core samples were as large as 0.1 ug/kg (micrograms/kilogram) for aldrin, 2.0 ug/kg for chlordane, 27 ug/kg for DDD, 5.0 ug/kg for DDE, 0.2 ug/kg for DDT, 0.2 ug/kg for dieldrin, 37 ug/kg for PCB 's 1.0 ug/kg for PCN 's and 1.0 ug/kg for heptachlor epoxide. Concentrations of cadmium, lead, and zinc in selected cores were found to exceed those of local basalts. Concentrations of cadmium, lead, and zinc were as large as 3.6 ug/g, 26 ug/g, and 210 ug/g respectively. Bottom-sediment concentrations of cadmium , chromium, copper, iron, and zinc associated with the less-than-100-micrometer size fraction are larger than those associated with the greater-than-100-micrometer fraction. (USGS)

  4. Environmental factors influencing growth of and exopolysaccharide formation by Pediococcus parvulus 2.6.

    PubMed

    Velasco, S; Arsköld, E; Paese, M; Grage, H; Irastorza, A; Rådström, P; van Niel, E W J

    2006-10-01

    Natural exopolysaccharides (EPSs) from food-grade lactic acid bacteria have potential for development and exploitation as food additives and functional food ingredients with both health and economic benefits. In this study, we have examined the physiological capacity of EPS production in Pediococcus parvulus 2.6. EPS formation by P. parvulus 2.6 was found to be linked to biomass yields, provided that glucose was not limiting. Higher biomass yields and EPS productions were obtained when cultures were pH-controlled at pH 5.2. Various compounds have been tested for their influence on growth rate and EPS formation. Of those, only glucose (up to 75 g l(-1)), ethanol (up to 4.9%, w/v) and glycerol (up to 6.6%, w/v) had positive effects on EPS production. EPS production was not directly linked to growth, because its production continued in the stationary phase provided that glucose was present. According to an empirical model, the growth of P. parvulus 2.6 was completely inhibited by 58.9+/-18.1 g l(-1) lactate. Lactate, the sole fermentation product, was suggested to affect growth by chelation of manganese. The organism grew in an apparent linear fashion due to this imposed manganese limitation. This could be overcome by increasing the manganese concentration to at least 2 mg l(-1) in the medium. The excretion of Mn(2+) upon depletion of glucose indicated that maintenance of the high Mn(2+) gradient over the cell membrane is an energy requiring process. EPS production was increased from 0.12 g l(-1) to 4.10 g l(-1) in an improved medium that is based on the results from this study.

  5. Tetrakis(2,6-di-methyl-pyridinium) di-hydrogen deca-vanadate dihydrate.

    PubMed

    Rakovský, Erik; Krivosudský, Lukáš

    2014-06-01

    The structure of the title compound, (C7H10N)4[H2V10O28]·2H2O, was solved from a non-merohedrally twinned crystal (ratio of twin components ∼0.6:0.4). The asymmetric unit consists of one-half deca-vanadate anion (the other half completed by inversion symmetry), two 2,6-di-methyl-pyridinium cations and one water mol-ecule of crystallization. In the crystal, the components are connected by strong N-H⋯O and O-H⋯O hydrogen bonds, forming a supra-molecular chain along the b-axis direction. There are weak C-H⋯O inter-actions between the chains.

  6. Bulk Growth of 2-6 Crystals in the Microgravity Environment of USML-1

    NASA Technical Reports Server (NTRS)

    Gillies, Donald C.; Lehoczky, Sandor L.; Szofran, Frank R.; Larson, David J.; Su, Ching-Hua; Sha, Yi-Gao; Alexander, Helga A.

    1993-01-01

    The first United States Microgravity Laboratory Mission (USML- 1) flew in June 1992 on the Space Shuttle Columbia. An important part of this SpaceLab mission was the debut of the Crystal Growth Furnace (CGF). Of the seven samples grown in the furnace, three were bulk grown 2-6 compounds, two of a cadmium zinc telluride alloy, and one of a mercury zinc telluride alloy. Ground based results are presented, together with the results of computer simulated growths of these experimental conditions. Preliminary characterization results for the three USML-1 growth runs are also presented and the flight sample characteristics are compared to the equivalent ground truth samples. Of particular interest are the effect of the containment vessel on surface features, and especially on the nucleation, and the effect of the gravity vector on radial and axial compositional variations and stress and defect levels.

  7. Synthesis and structural characterisation of amides from picolinic acid and pyridine-2,6-dicarboxylic acid

    PubMed Central

    Devi, Prarthana; Barry, Sarah M.; Houlihan, Kate M.; Murphy, Michael J.; Turner, Peter; Jensen, Paul; Rutledge, Peter J.

    2015-01-01

    Coupling picolinic acid (pyridine-2-carboxylic acid) and pyridine-2,6-dicarboxylic acid with N-alkylanilines affords a range of mono- and bis-amides in good to moderate yields. These amides are of interest for potential applications in catalysis, coordination chemistry and molecular devices. The reaction of picolinic acid with thionyl chloride to generate the acid chloride in situ leads not only to the N-alkyl-N-phenylpicolinamides as expected but also the corresponding 4-chloro-N-alkyl-N-phenylpicolinamides in the one pot. The two products are readily separated by column chromatography. Chlorinated products are not observed from the corresponding reactions of pyridine-2,6-dicarboxylic acid. X-Ray crystal structures for six of these compounds are described. These structures reveal a general preference for cis amide geometry in which the aromatic groups (N-phenyl and pyridyl) are cis to each other and the pyridine nitrogen anti to the carbonyl oxygen. Variable temperature 1H NMR experiments provide a window on amide bond isomerisation in solution. PMID:25954918

  8. Synthesis of Novel Oxime Sulfonate Derivatives of 2'(2',6')-(Di)chloropicropodophyllotoxins as Insecticidal Agents.

    PubMed

    Wang, Rong; Zhi, Xiaoyan; Li, Jie; Xu, Hui

    2015-08-05

    To discover novel natural-product-based pesticidal agents, we prepared a series of oxime sulfonate derivatives of 2'(2',6')-(Di)chloropicropodophyllotoxins by structural modification of podophyllotoxin. Their structures were well-characterized by proton nuclear magnetic resonance ((1)H NMR), high-resolution mass spectrometry (HRMS), optical rotation, and melting point. Moreover, the key steric structure of compound 5f was unambiguously determined by single-crystal X-ray diffraction. Additionally, their insecticidal activity was evaluated at 1 mg/mL against the pre-third-instar larvae of oriental armyworm (Mythimna separata Walker), a typical lepidopteran pest. Among all derivatives, compounds 4c, 5c, and 5d exhibited more promising insecticidal activity, with the final mortality rates greater than 60%, when compared to their precursor podophyllotoxin and the positive control, toosendanin. It demonstrated that introduction of the chlorine atom at the C-2' or C-2',6' position on the E ring of picropodophyllotoxin or oxime sulfonate derivatives of picropodophyllotoxin was important for the insecticidal activity and introduction of a halogen (e.g., fluorine, chlorine, or bromine) atom-substituted phenylsulfonyl group on the oxime fragment of 2'(2',6')-(di)chloropicropodophyllones could lead to more promising compounds.

  9. Creatininium bis­(pyridine-2,6-dicarboxyl­ato)chromate(III) pyridine-2,6-dicarboxylic acid hexa­hydrate

    PubMed Central

    Aghabozorg, Hossein; Derikvand, Zohreh; Olmstead, Marilyn M.; Attar Gharamaleki, Jafar

    2008-01-01

    The title compound, (C4H8N3O)[Cr(C7H3NO4)2]·C7H5NO4·6H2O, was obtained by the reaction of Cr(NO3)3·9H2O with pyridine-2,6-dicarboxylic acid (pydcH2) and creatinine (creat) in aqueous solution (molar ratio 1:2:2). The cation is a protonated creatinine (creatH+) while the anion is a bis-pydc2− CrIII complex. The CrIII is coordinated by four oxygen and two nitro­gen atoms of two (pydc)2– groups and has a disorted octa­hedral coordination environment. The structure also contains a neutral mol­ecule of pydcH2 that is hydrogen bonded to the creatH+ and six mol­ecules of water. Extensive inter­molecular inter­actions, including seventeen classical hydrogen bonds, two weak C—H⋯O bonds, and C—O⋯π stacking inter­actions, with O⋯centroid distances of 3.211 (13) and 3.300 (12) Å, connect the various components in the crystal structure. PMID:21200994

  10. New Family of Cerium Halide Based Materials: CeX 3 ·ROH Compounds Containing Planes, Chains, and Tetradecanuclear Rings

    SciTech Connect

    Vaughn, Shae Anne; Chakoumakos, Bryan C.; Custelcean, Radu; Ramey, Joanne O.; Smith, Mark D.; Boatner, Lynn A.; zur Loye, Hans-Conrad

    2012-10-15

    Six members of a new family of cerium-halide-based materials with promising scintillation behavior have been synthesized in single crystal form, and their crystal structures were determined. S p e c i fi c a l l y , t h e s e n e w c o m p o u n d s a r e [(CeCl3)7(BuOH)16(H2O)2] (BuOH)2 (1), (CeBr3)14(BuOH)36 (2), [(CeCl3)7(1-PrOH)16(H2O)2] (1-PrOH)2 (3), [(CeBr3)7(1- PrOH)18] (1-PrOH)2 (4), [(CeCl3)6(iBuOH)15] (iBuOH)2 (5), and CeCl3(sec-BuOH)2(H2O) (6). Additionally, the scintillation ability of compound 1 was established. The structures of these cerium-halide-based materials consist of catenated tetradecanuclear rings that arrange themselves into three distinct structural motifs which contain the largest lanthanide-based ring structures reported to date; the different motifs are obtained by involving specific alcohols during synthesis. Specifically, n-butanol and n-propanol lead to 1-D chains of tetradecanuclear rings, and iso-butanol leads to 2-D parquet-patterned sheets of rectangular tetradecanuclear rings, while sec-butanol results in a zigzag 1-D chain structure. One of the compounds, [(CeCl3)6(iBuOH)15] (iBuOH)2, has been shown to scintillate with a light yield of up to 1920 photons/MeV, and due to the presence of protons, it should be capable of detecting high energy neutrons without the necessity of prior thermalization. Furthermore, it also appears to be the first cerium-based compound that scintillates in spite of the fact that water coordinates to two of the Ce(III) centers within the structure.

  11. Electronic Theory of 2-6 and Related Semiconducting Materials and Structures

    DTIC Science & Technology

    1985-10-01

    one electron from j to i. The excitation energy here is just (4S)-’ should be U2S- ) ]. Uff. The last two steps transfer an electron back from i to j...slab of electrons the cyclotron energy in the presence of a magnetic field (> 2000 A) can be achieved, which is tilted with respect to the quantum ...fixed 1 . and satu- ŘA Hq v / 49 Cd. T rates at the isolated quantum -well value. For InAs/GaSb Effch,,, 02 the confinement energy of the electron

  12. Structural Engineering. Aluminum Structures, Masonry Structures, Composite Structures, Other Structural Materials. Design Manual 2.6

    DTIC Science & Technology

    1980-05-01

    brick walls such as temperature changes and volume changes due to chemical action. The thermal coefficient of expansion for clay or shale brick shall...Masonry Units ASTM E 380. Standard Metric Practice Guide Department of the Army, Washington, D.C. 20315 Army TM 5-809-3 and Air Force AFM 88-3. Masonry

  13. Evaluation of single liquid primers with organic sulfur compound for bonding between indirect composite material and silver-palladium-copper-gold alloy.

    PubMed

    Shimoe, Saiji; Tanoue, Naomi; Satoda, Takahiro; Murayama, Takeshi; Nikawa, Hiroki; Matsumura, Hideo

    2010-01-01

    The purpose of this study was to evaluate the effect of primers on bonding between a silver-palladium-copper-gold alloy and an indirect composite material. Cast disks were air-abraded with alumina, conditioned with one of five primers (Alloy Primer, Luna-Wing Primer, Metal Primer II, Metaltite, M.L. Primer), and bonded with a light-activated indirect composite. Shear bond strengths were determined after 20,000 times of thermocycling. The results showed that four of the primers, except the Luna-Wing Primer, were effective in enhancing the bond strength as compared with the unprimed control group. Of these four primers, Alloy Primer, Metal Primer II, and M.L. Primer exhibited significantly greater bond strengths. It can be concluded that the effectiveness of primers varies considerably according to the organic sulfur compounds added to the solvent, and that care must be taken in selecting priming agents for bonding the composite material and the silver-palladium-copper-gold alloy.

  14. Development of urine standard reference materials for metabolites of organic chemicals including polycyclic aromatic hydrocarbons, phthalates, phenols, parabens, and volatile organic compounds

    PubMed Central

    Schantz, Michele M.; Benner, Bruce A.; Heckert, N. Alan; Sander, Lane C.; Sharpless, Katherine E.; Vander Pol, Stacy S.; Vasquez, Y.; Villegas, M.; Wise, Stephen A.; Alwis, K. Udeni; Blount, Benjamin C.; Calafat, Antonia M.; Li, Zheng; Silva, Manori J.; Ye, Xiaoyun; Gaudreau, Éric; Patterson, Donald G.; Sjödin, Andreas

    2016-01-01

    Two new Standard Reference Materials (SRMs), SRM 3672 Organic Contaminants in Smokers’ Urine (Frozen) and SRM 3673 Organic Contaminants in Non-Smokers’ Urine (Frozen), have been developed in support of studies for assessment of human exposure to select organic environmental contaminants. Collaborations among three organizations resulted in certified values for 11 hydroxylated polycyclic aromatic hydrocarbons (OH-PAHs) and reference values for 11 phthalate metabolites, 8 environmental phenols and parabens, and 24 volatile organic compound (VOC) metabolites. Reference values are also available for creatinine and the free forms of caffeine, theobromine, ibuprofen, nicotine, cotinine, and 3-hydroxycotinine. These are the first urine Certified Reference Materials characterized for metabolites of organic environmental contaminants. Noteworthy, the mass fractions of the environmental organic contaminants in the two SRMs are within the ranges reported in population survey studies such as the National Health and Nutrition Examination Survey (NHANES) and the Canadian Health Measures Survey (CHMS). These SRMs will be useful as quality control samples for ensuring compatibility of results among population survey studies and will fill a void to assess the accuracy of analytical methods used in studies monitoring human exposure to these organic environmental contaminants. PMID:25651899

  15. Sol-gel encapsulation of binary Zn(II) compounds in silica nanoparticles. Structure-activity correlations in hybrid materials targeting Zn(II) antibacterial use.

    PubMed

    Halevas, E; Nday, C M; Kaprara, E; Psycharis, V; Raptopoulou, C P; Jackson, G E; Litsardakis, G; Salifoglou, A

    2015-10-01

    In the emerging issue of enhanced multi-resistant properties in infectious pathogens, new nanomaterials with optimally efficient antibacterial activity and lower toxicity than other species attract considerable research interest. In an effort to develop such efficient antibacterials, we a) synthesized acid-catalyzed silica-gel matrices, b) evaluated the suitability of these matrices as potential carrier materials for controlled release of ZnSO4 and a new Zn(II) binary complex with a suitably designed well-defined Schiff base, and c) investigated structural and textural properties of the nanomaterials. Physicochemical characterization of the (empty-loaded) silica-nanoparticles led to an optimized material configuration linked to the delivery of the encapsulated antibacterial zinc load. Entrapment and drug release studies showed the competence of hybrid nanoparticles with respect to the a) zinc loading capacity, b) congruence with zinc physicochemical attributes, and c) release profile of their zinc load. The material antimicrobial properties were demonstrated against Gram-positive (Staphylococcus aureus, Bacillus subtilis, Bacillus cereus) and negative (Escherichia coli, Pseudomonas aeruginosa, Xanthomonas campestris) bacteria using modified agar diffusion methods. ZnSO4 showed less extensive antimicrobial behavior compared to Zn(II)-Schiff, implying that the Zn(II)-bound ligand enhances zinc antimicrobial properties. All zinc-loaded nanoparticles were less antimicrobially active than zinc compounds alone, as encapsulation controls their release, thereby attenuating their antimicrobial activity. To this end, as the amount of loaded zinc increases, the antimicrobial behavior of the nano-agent improves. Collectively, for the first time, sol-gel zinc-loaded silica-nanoparticles were shown to exhibit well-defined antimicrobial activity, justifying due attention to further development of antibacterial nanotechnology.

  16. Synthesis, characterization, crystal structure, in-vitro antimicrobial evaluation and molecular docking studies of 1-(furan-2-carbonyl)-3-alkyl-2,6-diphenylpiperidin-4-one derivatives

    NASA Astrophysics Data System (ADS)

    Srikanth, R.; Sivarajan, A.; Venkatesan, C. S.; Maheshwaran, V.; Sugumar, P.; Rajitha, G.; Varalakshmi, J. C.; Ponnuswamy, M. N.

    2016-12-01

    A new class of various furoyl derivatives of 2,6-disubstituted piperidin-4-ones were synthesized and characterized by FTIR, NMR, mass and single crystal X-ray diffraction methods. The synthesized compounds were subjected to in-vitro antibacterial and antifungal activities against pathogenic microbial strains. The results pointed out that compounds 11, 12 & 14 displayed pronounced activity towards gram positive bacteria, whereas the compounds 9, 13 & 14 showed a superior inhibition activity against gram negative bacteria. The compound 9 showed a moderate activity towards the fungi. In addition, molecular docking experiments were also carried out.

  17. BioMig--A Method to Evaluate the Potential Release of Compounds from and the Formation of Biofilms on Polymeric Materials in Contact with Drinking Water.

    PubMed

    Wen, Gang; Kötzsch, Stefan; Vital, Marius; Egli, Thomas; Ma, Jun

    2015-10-06

    In contact with water, polymeric materials (plastics) release compounds that can support suspended microbial growth and/or biofilm formation. The different methods presently used in the European Union to test plastics take 7-16 weeks to obtain a result. In industry, this delays material and product development as well as quality testing. Therefore, we developed a method package (BioMig) that allows testing of plastic materials with high reproducibility in 2 weeks for their potential biofilm (or biomass) formation and release of carbonaceous migration products when in contact with water. BioMig consists of (i) an extended migration potential test (seven times for 24 h at 60 °C), based on the European norm EN 12873-1 and the German UBA (Umweltbundesamt) guideline, and (ii) a biomass formation potential (BFP) test (14 days at 30 °C), which is a modified version of the Dutch biofilm production potential test. In the migration potential test, the amount of carbon released into water by the specimen is quantified by monitoring total and assimilable organic carbon over time; furthermore, the modular design of the test also allows one to assess additional parameters such as pathogen growth potential on the migration water or toxic effects on microbial growth. Flow cytometry (FCM)-based total cell counting (TCC) is used to quantify microbial growth in suspension and on surfaces after removal with mild sonication without affecting cell integrity. The BFP test allows one to determine both the planktonic (pBFP) and the sessile (sBFP) cell fractions. The sBFP consists of surface-attached cells after removal (>90% efficiency). Results for four standard test materials (PE-Xa, PE-Xc, EPDM 2%, and EPDM 20%), plus positive (PVC-P) and negative (glass) controls are presented. FCM-based TCC demonstrates that the release of growth-supporting carbon and proliferation of surface-attached cells stops increasing and stabilizes after 14 days of incubation; this allows for faster

  18. Preparation of uranium compounds

    DOEpatents

    Kiplinger, Jaqueline L; Montreal, Marisa J; Thomson, Robert K; Cantat, Thibault; Travia, Nicholas E

    2013-02-19

    UI.sub.3(1,4-dioxane).sub.1.5 and UI.sub.4(1,4-dioxane).sub.2, were synthesized in high yield by reacting turnings of elemental uranium with iodine dissolved in 1,4-dioxane under mild conditions. These molecular compounds of uranium are thermally stable and excellent precursor materials for synthesizing other molecular compounds of uranium including alkoxide, amide, organometallic, and halide compounds.

  19. Comparison of the performance of a few packing materials designed to minimize the thermodynamic band tailing of basic compounds in reversed-phase liquid chromatography

    SciTech Connect

    Gritti, Fabrice; Guiochon, Georges A

    2008-01-01

    The adsorption isotherms of phenol, caffeine, propranolol chloride, and amitriptyline chloride were measured on three new brands of C{sub 18}-bonded silica that have been designed to be more resistant than conventional C{sub 18}-bonded silica at high pHs (>8). These columns were the 4 {micro}m Bidendate Cogent-C{sub 18} (Microsolv Technology Corporation, Long Branch, NJ, USA), the 3.5 {micro}m Zorbax Extend-C{sub 18} (Agilent Technologies, Palo Alto, CA, USA), and the 5 {micro}m XTerra-C{sub 18} (Waters, Milford, MA, USA). The originality of these adsorbents is due to their surface chemistry, which protects them from rapid hydrolysis or dissolution at extreme pH conditions. Their adsorption properties were compared to those of the 3 {micro}m Luna-C{sub 18} (Phenomenex, Torrance, CA), which is a more conventional monofunctional material. The adsorption data were acquired by frontal analysis (FA) and the adsorption energy distributions (AEDs) of all systems studied were calculated by the expectation-maximization (EM) method. The experimental results show that neither a simple surface protection (Extend-C{sub 18}) nor the elimination of most of the silanol groups (Cogent-C{sub 18}) is sufficient to avoid a peak tailing of the basic compounds at pH 8 that is of thermodynamic origin. The incorporation of organic moieties in the silica matrix, which was achieved in XTerra-C{sub 18}, the first generation of hybrid methyl/silica material, reduces the silanols activity and is more successful in reducing this peak tailing.

  20. Antibacterial properties and human gingival fibroblast cell compatibility of TiO2/Ag compound coatings and ZnO films on titanium-based material.

    PubMed

    Chang, Yin-Yu; Lai, Chih-Ho; Hsu, Jui-Ting; Tang, Chih-Hsin; Liao, Wan-Chuen; Huang, Heng-Li

    2012-02-01

    Titanium (Ti)-based materials are widely used in biomedical implant components and are applied successfully in various types of bone-anchored reconstructions. However, in dental implants the Ti materials contact not only bone but also gingival tissues, and are partially exposed to the oral cavity that includes bacteria. This study used titania and silver (TiO(2)/Ag) compound coatings and zinc oxide (ZnO) films to enhance the antibacterial activity of the Ti-based implant. The hydrophobicity of each sample was examined by measuring the contact angle. Streptococcus mutans and human gingival fibroblast (HGF) was cultured on the coated samples, and the antibacterial effects and cell compatibility were determined using a Syto9 fluorescence staining and MTT methods. For the TiO(2)/Ag samples, depositing Ag on the plate at a higher power (which increased the proportion of Ag) increased the contact angle and the hydrophobicity. The bacterial count was lowest for the 50 W TiO(2)/Ag sample, which contained 5.9% Ag. The contact angles of the ZnO samples did not show the same tendency. The antibacterial effect was higher on ZnO-coated samples since bacterial count was threefold lower on ZnO samples as compared to control samples (Ti plate). From the MTT assay test, the mean optical density values for TiO(2)/Ag-coated samples after 72 h of HGF adhesion were similar to the value obtained from the uncoated Ti. However, biocompatibility was lower on ZnO films than in control samples. Conclusively, the antibacterial activity was higher but the cell compatibility was lower on ZnO films than on TiO(2)/Ag coatings.

  1. Effect of organic fertilizers prepared from organic waste materials on the production of antibacterial volatile organic compounds by two biocontrol Bacillus amyloliquefaciens strains.

    PubMed

    Raza, Waseem; Wei, Zhong; Ling, Ning; Huang, Qiwei; Shen, Qirong

    2016-06-10

    Three organic fertilizers made of different animal and plant waste materials (BOFs) were evaluated for their effects on the production of antibacterial volatile organic compounds (VOCs) by two Bacillus amyloliquefaciens strains SQR-9 and T-5 against the tomato wilt pathogen Ralstonia solanacearum (RS). Both strains could produce VOCs that inhibited the growth and virulence traits of RS; however, in the presence of BOFs, the production of antibacterial VOCs was significantly increased. The maximum inhibition of growth and virulence traits of RS by VOCs of T-5 and SQR-9 was determined at 1.5% BOF2 and 2% BOF3, respectively. In case of strain T-5, 2-nonanone, nonanal, xylene, benzothiazole, and butylated hydroxy toluene and in case of strain SQR-9, 2-nonanone, nonanal, xylene and 2-undecanone were the main antibacterial VOCs whose production was increased in the presence of BOFs. The results of this study reveal another significance of using organic fertilizers to improve the antagonistic activity of biocontrol agents against phytopathogens.

  2. First principles study of hydrogen storage material NaBH4 and LiAlH4 compounds: electronic structure and optical properties

    NASA Astrophysics Data System (ADS)

    Ghellab, T.; Charifi, Z.; Baaziz, H.; Uğur, Ş.; Uğur, G.; Soyalp, F.

    2016-04-01

    A comprehensive study of structure, phase stability, optical and electronic properties of LiAlH4 and NaBH4 light-metal hydrides is presented. The calculations are carried out within density functional theory using the full potential linear augmented plane wave method. The exchange-correlation potential is treated within the local density approximation and the generalized gradient approximation (GGA) to calculate the total energy. Furthermore, the Engel-Vosko GGA approach is employed to compute electronic and optical properties such as reflectivity spectra. The phases α, β and γ of LiAlH4 and NaBH4 hydrides are investigated, the phase transition from the β to the high-pressure γ phase is determined for NaBH4 and is accompanied by a 1% volume decrease. For LiAlH4, no phase transition is detected. The materials under consideration are classified as wide band gap compounds. From the analysis of the structures at different phases, it is deduced that the hydrides show strong covalent interaction between B (Al) and H in the [BH4]- ([AlH4]-) anions and ionic bonding character between [BH4]- and Na+ for NaBH4, and [AlH4]- and Li+ for LiAlH4. The complex dielectric function, absorption coefficient and the reflectivity spectra are also computed and analyzed in different phases.

  3. Evaluation of dioxins and dioxin-like compounds from a cement plant using carbide slag from chlor-alkali industry as the major raw material.

    PubMed

    Zhao, Yuyang; Zhan, Jiayu; Liu, Guorui; Zheng, Minghui; Jin, Rong; Yang, Lili; Hao, Liwei; Wu, Xiaolin; Zhang, Xian; Wang, Pu

    2017-05-15

    Carbide slag produced from chlor-alkali industry contains high amounts of calcium compounds and can potentially be used as raw material for cement production; however, it contains large amounts of chlorine so it is essential to evaluate the emissions of chlorinated organic pollutants, including polychlorinated dibenzo-p-dioxins and dibenzofurans (PCDD/Fs), polychlorinated biphenyls (PCBs), and polychlorinated naphthalenes (PCNs). A field study of the emission profiles of these pollutants in a cement plant using such slag was performed. The average concentrations of PCDD/Fs, PCBs, and PCNs in stack gases collected at the kiln back end were 6.31, 1.07, and 31.89pg TEQ m(-3), respectively. PCDFs dominated over PCDDs in particulate samples. Di- to pentachlorinated biphenyls were dominant homologs in the particulate samples. MonoCBs were the dominant homolog in stack gases from the kiln back end, and homolog concentrations decreased with increasing chlorine numbers. Mono- and diCNs accounted for 48-98% of PCNs. The estimated toxic equivalents of stack gas emissions of PCNs, classified as new persistent organic pollutants under Stockholm Convention, were unexpectedly higher than those of PCDD/Fs and PCBs. A mass balance indicated that all of the toxic equivalents were reduced by this cement kiln system. The highest 2,3,7,8-PCDD/F output is with clinker.

  4. Materials

    NASA Technical Reports Server (NTRS)

    Glaessgen, Edward H.; Schoeppner, Gregory A.

    2006-01-01

    NASA Langley Research Center has successfully developed an electron beam freeform fabrication (EBF3) process, a rapid metal deposition process that works efficiently with a variety of weldable alloys. The EBF3 process can be used to build a complex, unitized part in a layer-additive fashion, although the more immediate payoff is for use as a manufacturing process for adding details to components fabricated from simplified castings and forgings or plate products. The EBF3 process produces structural metallic parts with strengths comparable to that of wrought product forms and has been demonstrated on aluminum, titanium, and nickel-based alloys to date. The EBF3 process introduces metal wire feedstock into a molten pool that is created and sustained using a focused electron beam in a vacuum environment. Operation in a vacuum ensures a clean process environment and eliminates the need for a consumable shield gas. Advanced metal manufacturing methods such as EBF3 are being explored for fabrication and repair of aerospace structures, offering potential for improvements in cost, weight, and performance to enhance mission success for aircraft, launch vehicles, and spacecraft. Near-term applications of the EBF3 process are most likely to be implemented for cost reduction and lead time reduction through addition of details onto simplified preforms (casting or forging). This is particularly attractive for components with protruding details that would require a significantly large volume of material to be machined away from an oversized forging, offering significant reductions to the buy-to-fly ratio. Future far-term applications promise improved structural efficiency through reduced weight and improved performance by exploiting the layer-additive nature of the EBF3 process to fabricate tailored unitized structures with functionally graded microstructures and compositions.

  5. NERI FINAL TECHNICAL REPORT, DE-FC07-O5ID14647, OPTIMIZATION OF OXIDE COMPOUNDS FOR ADVANCED INERT MATRIX MATERIALS

    SciTech Connect

    PI: JUAN C. NINO, ASSOCIATE PROFESSOR

    2009-01-11

    In order to reduce the current excesses of plutonium (both weapon grade and reactor grade) and other transuranium elements, a concept of inert matrix fuel (IMF) has been proposed for an uranium free transmutation of fissile actinides which excludes continuous uranium-plutonium conversion in thermal reactors and advanced systems. Magnesium oxide (MgO) is a promising candidate for inert matrix (IM) materials due to its high melting point (2827 C), high thermal conductivity (13 W/K {center_dot} m at 1000 C), good neutronic properties, and irradiation stability However, MgO reacts with water and hydrates easily, which prevents it from being used in light water reactors (LWRs) as an IM. To improve the hydration resistance of MgO-based inert matrix materials, Medvedev and coworkers have recently investigated the introduction of a secondary phase that acts as a hydration barrier. An MgO-ZrO{sub 2} composite was specifically studied and the results showed that the composite exhibited improved hydration resistance than pure MgO. However, ZrO{sub 2} is insoluble in most acids except HF, which is undesirable for fuel reprocessing. Moreover, the thermal conductivity of ZrO{sub 2} is low and typically less than 3 W {center_dot} m{sup -1} {center_dot} K{sup -1} at 1000 C. In search for an alternative composite strategy, Nd{sub 2}Zr{sub 2}O{sub 7}, an oxide compound with pyrochlore structure, has been proposed recently as a corrosion resistant phase, and MgO-Nd{sub 2}Zr{sub 2}O{sub 7} composites have been investigated as potential IM materials. An adequate thermal conductivity of 6 W {center_dot} m{sup -} 1 {center_dot} K{sup -1} at 1000 C for the MgO-Nd{sub 2}Zr{sub 2}O{sub 7} composite with 90 vol% MgO was recently calculated and reported. Other simulations proposed that the MgO-pyrochlore composites could exhibit higher radiation stability than previously reported. Final optimization of the composite microstructure was performed on the 70 vol% MgO-Nd{sub 2}Zr{sub 2}O{sub 7

  6. Synthesis, spectroscopic investigations (X-ray, NMR and TD-DFT), antimicrobial activity and molecular docking of 2,6-bis(hydroxy(phenyl)methyl)cyclohexanone.

    PubMed

    Barakat, Assem; Ghabbour, Hazem A; Al-Majid, Abdullah Mohammed; Soliman, Saied M; Ali, M; Mabkhot, Yahia Nasser; Shaik, Mohammed Rafi; Fun, Hoong-Kun

    2015-07-21

    The synthesis of 2,6-bis(hydroxy(phenyl)methyl)cyclohexanone 1 is described. The molecular structure of the title compound 1 was confirmed by NMR, FT-IR, MS, CHN microanalysis, and X-ray crystallography. The molecular structure was also investigated by a set of computational studies and found to be in good agreement with the experimental data obtained from the various spectrophotometric techniques. The antimicrobial activity and molecular docking of the synthesized compound was investigated.

  7. Study on the aerobic biodegradability and degradation kinetics of 3-NP; 2,4-DNP and 2,6-DNP.

    PubMed

    She, Zonglian; Xie, Tian; Zhu, Yingjie; Li, Leilei; Tang, Gaifeng; Huang, Jian

    2012-11-30

    Four biodegradability tests (BOD(5)/COD ratio, production of carbon dioxide, relative oxygen uptake rate and relative enzymatic activity) were used to determine the aerobic biodegradability of 3-nitrophenol (3-NP), 2,4-dinitrophenol (2,4-DNP) and 2,6-dinitrophenol (2,6-DNP). Furthermore, biodegradation kinetics of the compounds was investigated in sequencing batch reactors both in the presence of glucose (co-substrate) and with nitrophenol as the sole carbon source. Among the three tested compounds, 3-NP showed the best biodegradability while 2,6-DNP was the most difficult to be biodegraded. The Haldane equation was applied to the kinetic test data of the nitrophenols. The kinetic constants are as follows: the maximum specific degradation rate (K(max)), the saturation constants (K(S)) and the inhibition constants (K(I)) were in the range of 0.005-2.98 mg(mgSS d)(-1), 1.5-51.9 mg L(-1) and 1.8-95.8 mg L(-1), respectively. The presence of glucose enhanced the degradation of the nitrophenols at low glucose concentrations. The degradation of 3-NP was found to be accelerated with the increasing of glucose concentrations from 0 to 660 mg L(-1). At high (1320-2000 mg L(-1)) glucose concentrations, the degradation rate of 3-NP was reduced and the K(max) of 3-NP was even lower than the value obtained in the absence of glucose, suggesting that high concentrations of co-substrate could inhibit 3-NP biodegradation. At 2,4-DNP concentration of 30 mg L(-1), the K(max) of 2,4-DNP with glucose as co-substrate was about 30 times the value with 2,4-DNP as sole substrate. 2,6-DNP preformed high toxicity in the case of sole carbon source degradation and the kinetic data was hardly obtained.

  8. Identification of non-volatile compounds and their migration from hot melt adhesives used in food packaging materials characterized by ultra-performance liquid chromatography coupled to quadrupole time-of-flight mass spectrometry.

    PubMed

    Vera, Paula; Canellas, Elena; Nerín, Cristina

    2013-05-01

    The identification of unknown non-volatile migrant compounds from adhesives used in food contact materials is a very challenging task because of the number of possible compounds involved, given that adhesives are complex mixtures of chemicals. The use of ultra-performance liquid chromatography coupled to quadrupole time-of-flight mass spectrometry (UPLC-MS/QTOF) is shown to be a successful tool for identifying non-targeted migrant compounds from two hot melt adhesives used in food packaging laminates. Out of the seven migrants identified and quantified, five were amides and one was a compound classified in Class II of the Cramer toxicity. None of the migration values exceeded the recommended Cramer exposure values.

  9. [Effectiveness of 2,6-dihalogenbenzoyl urea derivatives as potential inhibitors of chitin biosynthesis regarding the house fly Musca domestica L. and cockroach Blatella germanica L].

    PubMed

    Styczyńska, B; Krzemińska, A; Sobótka, W; Balicki, R

    1989-01-01

    The biological activity was determined of 20 compounds from the group of asymmetrically substituted urea derivatives. They were derivatives of 1-(hetero)-aryl-3(2,6-dichlorobenzoyl)urea, compounds in Table 1, (1-12) which represented three groups of compounds: a) monochlorine or trifluoromethyl derivatives of benzene, b) monomethyl-substituted 2-pyridine derivatives, c) a derivative of 5-bromo-3-pyridine, and symmetrical derivates (Table 2 compounds 1-8) 2.2; 3.3; 4.4 groupings: a) N-(2,6-dichlorobenzoyl)urea derivatives, and b) N-(2-chloro-6-fluorobenzoyl)urea derivatives. The experiment was carried out on larvae and adult forms of M. domestica L. and Blatella germanica L. The tested substances were administered in food to the insects. Of the tested compounds complete inhibition of the development of flies was caused by the compound designated with the symbol AG 6. Compounds AG 13, AG 15 and AG 17 given to larvae inhibited the development of the insects by 33 to 100% acting mainly in later phases of the development (pupation). Compound AG 5 was found to be a very strong inhibitor of the development of cockroaches acting on larvae and adult females Of 800 tested larvae exposed to concentrations 0.001 to 1% none reached the adult phase. The exposed adult females formed cocoons but no larvae hatched from them.

  10. New example of spontaneous resolution among aryl glycerol ethers: 3-(2,6-dichlorophenoxy)propane-1,2-diol

    NASA Astrophysics Data System (ADS)

    Bredikhina, Zemfira A.; Kurenkov, Alexey V.; Zakharychev, Dmitry V.; Krivolapov, Dmitry B.; Bredikhin, Alexander A.

    2016-08-01

    Using a set of simple tests, based on the properties of ideal conglomerate phase diagrams, it has been suggested to the conglomerate-formative nature of 3-(2,6-dichlorophenoxy)-propane-1,2-diol 1. Additional arguments have been drawn during the study of a single crystal X-ray diffraction study of the compound. The crystal packing details have been evaluated and discussed. Racemic 1 have been resolved into individual (S)- and (R)-components by a preferential crystallization procedure.

  11. Mutagenicities of 2,4- and 2,6-dinitrotoluenes and their reduced products in Salmonella typhimurium nitroreductase- and O-acetyltransferase-overproducing Ames test strains.

    PubMed

    Sayama, M; Mori, M; Shoji, M; Uda, S; Kakikawa, M; Kondo, T; Kodaira, K I

    1998-12-03

    Mutagenicities of 2,4- and 2,6-dinitrotoluene (2,4-and 2,6-DNT), and reduced metabolites formed by the incubation of 2,4- and 2,6-DNT with Salmonella typhimurium TA98, were tested using S. typhimurium YG strains possessing high level of nitroreductase (NR) and/or O-acetyltransferase (OAT) activities. All compounds tested showed greatest mutagenic activities toward strains YG1041 and YG1042, which possess high levels of NR and OAT activities. The relative mutagenic activities of 2,4-DNT and its related compounds toward YG1041 and YG1042 were aminonitrotoluenes<2,4-DNT<2,2'-dimethyl-5, 5'-dinitroazoxybenzene (2,2'-DM-5, 5'-DNAOB)4-hydroxylamino-2-nitrotoluene (4HA2NT)<4, 4'-dimethyl-3,3'-dinitroazoxybenzene (4,4'-DM-3,3'-DNAOB), and aminonitrotoluenes (2A4AT, 4A2NT)<2,4-DNT<4HA2NT4,4'-dimethyl-3, 3'-dinitroazoxybenzene (4,4'-DM-3,3'-DNAOB)<2HA4NT, respectively. In addition, the relative mutagenic activities of 2,6-DNT and its related compounds toward YG1041 and YG1042 were 2, 6-DNT<2-hydroxylamino-6-nitrotoluene (2HA6NT)<2,2'-dimethyl-3, 3'-dinitroazoxybenzene (2,2'-DM-3,3'-DNAOB), and 2-amino-6-nitrotoluene (2A6NT)<2,6-DNT<2HA6NT, respectively. These results, together with previous findings, suggested that aminohydroxylamino dimethylazoxybenzenes or aminohydroxylamino dimethylazobenzenes produced either by the reduction of hydroxylaminonitrotoluenes or by the reduction of dimethyl dinitroazoxybenzenes are active metabolites responsible for the mutagenic activities of 2,4- and 2,6-DNT.

  12. Pyridine-2,6-diyl dinitroxides as room-temperature triplet ligands

    SciTech Connect

    Kawakami, Hinako; Tonegawa, Asato; Ishida, Takayuki

    2016-02-01

    We have proposed tert-butyl 2-pyridyl nitroxide radicals as a promising paramagnetic chelating ligand, where the direct radical-metal bond leads to strong magnetic interaction. We successfully synthesized and isolated PyBN derivatives (pyridine-2,6-diyl bis(tert-butyl nitroxides)). The molecular and crystal structures of the target biradicals, MesPyBN, AntPyBN and tBuOPyBN were determined from the X-ray crystal structure analysis, which possess mesityl, 9-anthryl and tert-butoxy groups at the 5-position of the pyridine ring, respectively. The ground triplet state was characterized by means of SQUID susceptometry for each compound. On heating, the χ{sub m}T values of all the PyBN derivatives increased and reached a plateau at ca. 1.0 cm{sup 3} K mol{sup −1} at 300 K. It implies that biradicals behaved as triplet molecules even at room temperature, or 2J/k{sub B} >> 300 K. From the decay monitored in solution electron-spin resonance spectroscopy, MesPyBN was the most persistent, while tBuOPyBN was the most reactive, of the three.

  13. Midwave Infrared (2-6{micro}m) Emitter-Based Chemical Sensor Systems

    SciTech Connect

    Allerman, A.A.; Biefeld, R.M.; Kurtz, S.R.

    1999-02-01

    Long wavelength (2-6 {micro}m) diode emitters are desirable for many applications including monitoring of chemical species in the environment and manufacturing, long wavelength fiber-optic communications, lidar, and JR detector counter-measures. No practical diode lasers are available for any of these applications because the band structure of bulk III-V, II-VI, and IV-VI semiconductor alloys results in large Auger recombination rates at these wavelengths. Experimental and theoretical work at Sandia has resulted in new understanding of the electronic properties of narrow bandgap III-V heterostructures, and we have found methods of reducing the Auger rates in certain InAsSb superlattices and quantum wells. These devices enable us to begin chemical sensing demonstrations of important species such as CO-CO{sub 2} and numerous other compounds. This project will involve developing chemical sensing systems and determining the sensitivity and limitations of these systems. Concurrently, we will improve upon infrared emitters used in these systems.

  14. Synthesis, Structural Characterization, and Thermochemistry of Zinc Hydrogen Pyridine 2,6-Dicarboxylate

    NASA Astrophysics Data System (ADS)

    Zhong, Wen-Wen; Di, You-Ying; Yang, Wei-Wei

    2012-12-01

    Zinc hydrogen pyridine 2,6-dicarboxylate trihydrate (Zn(HDPC)2 · 3H2O) was synthesized. The composition and crystal structure of the complex were determined by chemical analysis, elemental analysis, and X-ray crystallography. Low-temperature heat capacities of the complex were measured with a small sample automated adiabatic calorimeter over the temperature range from 78 K to 379 K. The experimental heat capacities of the complex were fitted by the least-squares method, and a polynomial equation of experimental molar heat capacities versus reduced temperature was obtained. The smoothed molar heat capacities and thermodynamic functions of the complex relative to the standard reference temperature 298.15 K were calculated based on the fitted polynomial equation. A reasonable thermochemical cycle was designed, and the standard molar enthalpies of dissolution for the reactants and products of the synthesis reaction in a selected solvent were measured by an isoperibol solution-reaction calorimeter. The enthalpy change of the synthesis reaction of the titled compound was calculated to be -(15.95 ± 0.43) kJ · mol-1. Eventually, the standard molar enthalpy of formation of the title complex was derived to be -(2582.60 ± 3.02) kJ · mol-1 by the Hess thermochemical cycle. In addition, the reliability of the designed thermochemical cycle was verified by UV-Vis spectroscopy.

  15. High-pressure in situ 129Xe NMR spectroscopy and computer simulations of breathing transitions in the metal-organic framework Ni2(2,6-ndc)2(dabco) (DUT-8(Ni)).

    PubMed

    Hoffmann, Herbert C; Assfour, Bassem; Epperlein, Fanny; Klein, Nicole; Paasch, Silvia; Senkovska, Irena; Kaskel, Stefan; Seifert, Gotthard; Brunner, Eike

    2011-06-08

    Recently, we have described the metal-organic framework Ni(2)(2,6-ndc)(2)(dabco), denoted as DUT-8(Ni) (1) (DUT = Dresden University of Technology, 2,6-ndc = 2,6-naphthalenedicarboxylate, dabco = 1,4-diazabicyclo[2.2.2]octane). Upon adsorption of molecules such as nitrogen and xenon, this material exhibits a pronounced gate-pressure effect which is accompanied by a large change of the specific volume. Here, we describe the use of high-pressure in situ (129)Xe NMR spectroscopy, i.e., the NMR spectroscopic measurements of xenon adsorption/desorption isotherms and isobars, to characterize this effect. It appears that the pore system of DUT-8(Ni) takes up xenon until a liquid-like state is reached. Deeper insight into the interactions between the host DUT-8(Ni) and the guest atom xenon is gained from ab initio molecular dynamics (MD) simulations. van der Waals interactions are included for the first time in these calculations on a metal-organic framework compound. MD simulations allow the identification of preferred adsorption sites for xenon as well as insight into the breathing effect at a molecular scale. Grand canonical Monte Carlo (GCMC) simulations have been performed in order to simulate adsorption isotherms. Furthermore, the favorable influence of a sample pretreatment using solvent exchange and drying with supercritical CO(2) as well as the influence of repeated pore opening/closure processes, i.e., the "aging behavior" of the compound, can be visualized by (129)Xe NMR spectroscopy.

  16. Synthesis, structural, optical and thermal studies on 3, 5-diethyl-2, 6-di (4-fluorophenyl)-4-oxopiperidinium chloride

    NASA Astrophysics Data System (ADS)

    Yuvaraj, V.; NizamMohideen, M.; Arockia doss, M.; Rajarajan, G.; Savithiri, S.; Murugakoothan, P.

    2017-02-01

    A new organic compound 3, 5-diethyl-2, 6-di (4-fluorophenyl)-4-oxopiperidinium chloride (DFOC) was synthesized and its crystal was grown from ethanolic solution adopting the slow evaporation solution growth technique. The structure of the grown crystal was analyzed by single crystal X-ray diffraction study. The compound crystallizes in the orthorhombic system with space group Pnma. 1H and 13C Fourier transform nuclear magnetic resonance spectra of DFOC were recorded to elucidate its molecular structure. UV-vis-NIR spectral study showed that the grown crystal is transparent in the entire visible region with the lower cut-off wavelength of 269 nm. The thermal stability of DFOC was studied by thermogravimetric and differential thermal (TG-DTA) analyses.

  17. Synthesis, structural, optical and thermal studies on 3,5-diethyl-2, 6-di (4-methoxyphenyl)-4-oxopiperidinium chloride

    NASA Astrophysics Data System (ADS)

    Yuvaraj, V.; Jauhar, RO. MU.; NizamMohideen, M.; Rajarajan, G.; Arockiadoss, M.; Savithiri, S.; Murugakoothan, P.

    2016-11-01

    A new organic compound 3, 5-diethyl-2, 6-di(4-methoxyphenyl)-4-oxopiperidinium chloride (DMOC) was synthesized and its crystals were grown from an ethanolic solution adopting slow evaporation solution growth technique. The structure of the grown crystal was analyzed by single crystal X-ray diffraction study. The compound crystallizes in the orthorhombic system with space group Pnma. 1H and 13C Fourier transform nuclear magnetic resonance spectra of DMOC were recorded to elucidate its molecular structure. UV-vis-NIR spectral study showed that the grown crystal is transparent in the entire visible region. The thermal stability of DMOC was studied by thermogravimetric and differential thermal (TG-DTA) analyses.

  18. MECHANICAL BEHAVIOR OF INTERMETALLIC COMPOUNDS.

    DTIC Science & Technology

    AGING(MATERIALS), AGING(MATERIALS), INTERMETALLIC COMPOUNDS, VANADIUM ALLOYS, COBALT ALLOYS, NICKEL ALLOYS, MECHANICAL PROPERTIES, TEMPERATURE, TIME ... CRYSTAL STRUCTURE, MICROSTRUCTURE, HARDNESS, TRANSFORMATIONS, ELECTRICAL RESISTANCE, MEASUREMENT, MICROSCOPY, ALLOYS, METALLOGRAPHY, X RAY DIFFRACTION.

  19. Phase transition and glass transition concerning configurational order/disorder of ions in crystalline (TMA) 2[Sr{Ni(pro) 2} 6](ClO 4) 4 and (TMA)[Sm{Ni(pro) 2} 6](ClO 4) 4

    NASA Astrophysics Data System (ADS)

    Yukawa, Y.; Igarashi, S.; Masuda, Y.; Oguni, M.

    2002-03-01

    Crystalline (TMA) 2[Sr{Ni(pro) 2} 6](ClO 4) 4 was synthesized newly and its structure was determined, where TMA and pro denote tetramethylammonium and L-prolinato, respectively. Heat capacities of crystalline (TMA) 2[Sr{Ni(pro) 2} 6](ClO 4) 4 and (TMA)[Sm{Ni(pro) 2} 6](ClO 4) 4 were measured at low temperatures by using an adiabatic calorimeter. In the former compound, a phase transition of the first order was found to occur at (160±1) K with a sharp heat-capacity peak. The enthalpy and entropy of the transition were estimated to be (11.0±0.2) and (69.4±1.5) JK -1 mol -1, respectively. In the latter compound, a phase transition of the first order and a glass transition were found at (190±1) and (162±2) K, respectively. The entropy of the phase transition was estimated to be in the range 20-45 JK -1 mol -1. The phase transitions were attributed to the orientational order/disorder process of perchlorate ions ClO 4-, and it was suggested that each ClO 4- ion has six and three distinguishable, reasonably stable orientations in the high-temperature disordered phase for the Sr II and Sm III complex compounds, respectively. The glass transition was interpreted as a freezing-in phenomenon of the reorientational motion of ClO 4- ions, and the activation energy for the motion was estimated to be (53±1) kJ mol -1 and less than 39 kJ mol -1 for the Sm III and Sr II complex compounds, respectively; the removal of one of the two TMA ions neighboring to the ClO 4- ion leads to an increase in the activation energy. It is discussed that the cooperative interaction between the orientations of the ClO 4- ions operates through the orientational and positional shifts of TMA ions, and thus the lattice deformation in the relevant region, associated with the orientational change of the ClO 4- ions. Then it is noted that the position of the ClO 4- ion itself would shift to form preferable ionic interaction, for example through a kind of hydrogen bond of C-H δ+ ⋯ δ- O-Cl, for

  20. Synthesis and Investigation of 2,6-Bis(picrylamino)-3,5-dinitro-pyridine (PYX) and Its Salts.

    PubMed

    Klapötke, Thomas M; Stierstorfer, Jörg; Weyrauther, Michael; Witkowski, Tomasz G

    2016-06-13

    2,6-Bis(picrylamino)pyridine (1; pre-PYX) and 2,6-bis(picrylamino)-3,5-dinitropyridine (2; PYX) were synthesized using an improved literature method. Compounds 1 and 2 were reinvestigated in detail and the X-ray structures (1: ρ=1.698 g cm(-3) at 173 K; 2: ρ=1.757 g cm(-3) at 298 K) are given. The reactions of 2 with different bases, such as alkali metal hydroxides (sodium, potassium, rubidium, cesium), and N-bases (ammonia, hydrazine, hydroxylamine, guanidinium carbonate, aminoguanidine bicarbonate) are reported, as well as metathesis reactions producing energetic salts. Several energetic compounds were synthesized and characterized for the first time using vibrational (IR, Raman) and multinuclear NMR spectroscopy, mass spectrometry, elemental analysis, and DSC. The crystal structures of four energetic salts were determined using low temperature single-crystal X-ray diffraction. Heats of formation for the metal-free species were calculated using the Gaussian 09 software. Detonation parameters were estimated using the EXPLO5 program. The sensitivities towards impact, friction, and electrostatic discharge were also determined.

  1. TRIFLUOROMETHYL COMPOUNDS OF GERMANIUM

    DTIC Science & Technology

    FLUORIDES, *GERMANIUM COMPOUNDS, *HALIDES, *ORGANOMETALLIC COMPOUNDS, ALKYL RADICALS, ARSENIC COMPOUNDS, CHEMICAL BONDS, CHEMICAL REACTIONS ...CHLORIDES, CHLORINE COMPOUNDS, HYDROLYSIS, IODIDES, METHYL RADICALS, POTASSIUM COMPOUNDS, PYROLYSIS, STABILITY, SYNTHESIS, TIN COMPOUNDS.

  2. A novel phenolic compound from Phyllanthus emblica.

    PubMed

    She, Gaimei; Cheng, Ruiyang; Sha, Lei; Xu, Yixia; Shi, Renbin; Zhang, Lanzhen; Guo, Yajian

    2013-04-01

    A new compound, mucic acid 3-O-gallate (1), was isolated from the fruit of Phyllanthus emblica L, together with 5 known compounds (2-6). Their structures were elucidated on the basis of spectroscopic analysis, including 1D and 2D NMR techniques, and by comparison with literature data.

  3. Dynamic compression of dense oxide (Gd3Ga5O12) from 0.4 to 2.6 TPa: Universal Hugoniot of fluid metals

    DOE PAGES

    Ozaki, N.; Nellis, W. J.; Mashimo, T.; ...

    2016-05-19

    Materials at high pressures and temperatures are of great current interest for warm dense matter physics, planetary sciences, and inertial fusion energy research. Shock-compression equation-of-state data and optical reflectivities of the fluid dense oxide, Gd3Ga5O12 (GGG), were measured at extremely high pressures up to 2.6 TPa (26 Mbar) generated by high-power laser irradiation and magnetically-driven hypervelocity impacts. Above 0.75 TPa, the GGG Hugoniot data approach/reach a universal linear line of fluid metals, and the optical reflectivity most likely reaches a constant value indicating that GGG undergoes a crossover from fluid semiconductor to poor metal with minimum metallic conductivity (MMC). Thesemore » results suggest that most fluid compounds, e.g., strong planetary oxides, reach a common state on the universal Hugoniot of fluid metals (UHFM) with MMC at sufficiently extreme pressures and temperatures. Lastly, the systematic behaviors of warm dense fluid would be useful benchmarks for developing theoretical equation-of-state and transport models in the warm dense matter regime in determining computational predictions.« less

  4. Dynamic compression of dense oxide (Gd3Ga5O12) from 0.4 to 2.6 TPa: Universal Hugoniot of fluid metals

    PubMed Central

    Ozaki, N.; Nellis, W. J.; Mashimo, T.; Ramzan, M.; Ahuja, R.; Kaewmaraya, T.; Kimura, T.; Knudson, M.; Miyanishi, K.; Sakawa, Y.; Sano, T.; Kodama, R.

    2016-01-01

    Materials at high pressures and temperatures are of great current interest for warm dense matter physics, planetary sciences, and inertial fusion energy research. Shock-compression equation-of-state data and optical reflectivities of the fluid dense oxide, Gd3Ga5O12 (GGG), were measured at extremely high pressures up to 2.6 TPa (26 Mbar) generated by high-power laser irradiation and magnetically-driven hypervelocity impacts. Above 0.75 TPa, the GGG Hugoniot data approach/reach a universal linear line of fluid metals, and the optical reflectivity most likely reaches a constant value indicating that GGG undergoes a crossover from fluid semiconductor to poor metal with minimum metallic conductivity (MMC). These results suggest that most fluid compounds, e.g., strong planetary oxides, reach a common state on the universal Hugoniot of fluid metals (UHFM) with MMC at sufficiently extreme pressures and temperatures. The systematic behaviors of warm dense fluid would be useful benchmarks for developing theoretical equation-of-state and transport models in the warm dense matter regime in determining computational predictions. PMID:27193942

  5. Hexaaquacobalt(II) and hexaaquanickel(II) bis(μ-pyridine-2,6-dicarboxylato)bis[(pyridine-2,6-dicarboxylato)bismuthate(III)] dihydrate.

    PubMed

    Stavila, Vitalie; Bulimestru, Ion; Gulea, Aurelian; Colson, Adam C; Whitmire, Kenton H

    2011-03-01

    The title complexes, hexaaquacobalt(II) bis(μ-pyridine-2,6-dicarboxylato)bis[(pyridine-2,6-dicarboxylato)bismuthate(III)] dihydrate, [Co(H(2)O)(6)][Bi(2)(C(7)H(4)NO(4))(4)]·2H(2)O, (I), and hexaaquanickel(II) bis(μ-pyridine-2,6-dicarboxylato)bis[(pyridine-2,6-dicarboxylato)bismuthate(III)] dihydrate, [Ni(H(2)O)(6)][Bi(2)(C(7)H(4)NO(4))(4)]·2H(2)O, (II), are isomorphous and crystallize in the triclinic space group P-1. The transition metal ions are located on the inversion centre and adopt slightly distorted MO(6) (M = Co or Ni) octahedral geometries. Two [Bi(pydc)(2)](-) units (pydc is pyridine-2,6-dicarboxylate) are linked via bridging carboxylate groups into centrosymmetric [Bi(2)(pydc)(4)](2-) dianions. The crystal packing reveals that the [M(H(2)O)(6)](2+) cations, [Bi(2)(pydc)(4)](2-) anions and solvent water molecules form multiple hydrogen bonds to generate a supramolecular three-dimensional network. The formation of secondary Bi...O bonds between adjacent [Bi(2)(pydc)(4)](2-) dimers provides an additional supramolecular synthon that directs and facilitates the crystal packing of both (I) and (II).

  6. Biotransformation of 2,6-diaminopurine nucleosides by immobilized Geobacillus stearothermophilus.

    PubMed

    De Benedetti, Eliana C; Rivero, Cintia W; Britos, Claudia N; Lozano, Mario E; Trelles, Jorge A

    2012-01-01

    An efficient and green bioprocess to obtain 2,6-diaminopurine nucleosides using thermophilic bacteria is herein reported. Geobacillus stearothermophilus CECT 43 showed a conversion rate of 90 and 83% at 2 h to obtain 2,6-diaminopurine-2'-deoxyriboside and 2,6-diaminopurine riboside, respectively. The selected biocatalyst was successfully stabilized in an agarose matrix and used to produce up to 23.4 g of 2,6-diaminopurine-2'-deoxyriboside in 240 h of process. These nucleoside analogues can be used as prodrug precursors or in antisense oligonucleotide synthesis.

  7. Alternating 2,6-/3,5-substituted pyridine-acetylene macrocycles: π-stacking self-assemblies enhanced by intermolecular dipole-dipole interaction.

    PubMed

    Abe, Hajime; Ohtani, Kohei; Suzuki, Daiki; Chida, Yusuke; Shimada, Yuta; Matsumoto, Shinya; Inouye, Masahiko

    2014-02-07

    Macrocyclic compounds consisting of three 2,6-pyridylene and three 3,5-pyridylene units linked by acetylene bonds were synthesized by a Sonogashira reaction. The X-ray structures showed π-stacked pairs of two macrocycles, in which a 2,6-pyridylene unit of the one molecule overlaps a 3,5-pyridylene of the other molecule because of dipole-dipole interaction. Atomic force microscope (AFM) measurements revealed fibril structures indicating the stacking of the rigid planar macrocycles. Hydrogen-bonding ability of the macrocyclic inside was demonstrated by the addition of octyl β-D-glucopyranoside.

  8. Kinetics of Reductive Dissolution of Hematite by Bioreduced Anthraquinone-2,6-disulfate

    SciTech Connect

    Liu, Chongxuan; Zachara, John M; Foster, Nancy S; Strickland, Janae

    2007-11-15

    The reductive dissolution of hematite (α-Fe2O3) was investigated in a flow-through system using AH2DS, a reduced form of anthraquinone- 2,6 disulfonate (AQDS), which is often used as an electron shuttling compound in studies of dissimilatory microbial reduction of iron oxides. Influent flow-rate, pH, Fe(II) and phosphate concentrations were varied to investigate the redox reaction kinetics. The effluent AH2DS, AQDS, and Fe(II) concentrations changed significantly within the first half hour of AH2DS reaction with hematite and then gradually evolved toward steady-state. The steady-state rates decreased with increasing pH from 4.5 to 7.6 and decreased with decreasing flow-rate. The rates also decreased with increasing influent concentration of Fe(II) or phosphate that formed surface complexes at the experimental pH. Mineral surface properties, Fe(II) complexation reactions, and AQDS sorption on hematite surfaces were independently investigated for interpreting hematite reductive dissolution kinetics. AH2DS sorption to hematite was inferred from the parallel measurements of AQDS and AH2DS sorption to α-Al2O3, a redox stable analog of α-Fe2O3. Decreasing Fe(II) and increasing AH2DS sorption by controlling flow residence time, influent pH, Fe(II) and phosphate concentrations increased the rates of reductive dissolution. The rates were also affected by the redox reaction free energy when reductive dissolution approached equilibrium, as shown by the effect of increasing the influent concentration of Fe(II).

  9. Compound management beyond efficiency.

    PubMed

    Burr, Ian; Winchester, Toby; Keighley, Wilma; Sewing, Andreas

    2009-06-01

    Codeveloping alongside chemistry and in vitro screening, compound management was one of the first areas in research recognizing the need for efficient processes and workflows. Material management groups have centralized, automated, miniaturized and, importantly, found out what not to do with compounds. While driving down cost and improving quality in storage and processing, researchers still face the challenge of interfacing optimally with changing business processes, in screening groups, and with external vendors and focusing on biologicals in many companies. Here we review our strategy to provide a seamless link between compound acquisition and screening operations and the impact of material management on quality of the downstream processes. Although this is driven in part by new technologies and improved quality control within material management, redefining team structures and roles also drives job satisfaction and motivation in our teams with a subsequent positive impact on cycle times and customer feedback.

  10. Sorption of the herbicide dichlobenil and the metabolite 2,6-dichlorobenzamide on soils and aquifer sediments.

    PubMed

    Clausen, Liselotte; Larsen, Flemming; Albrechtsen, Hans-Jørgen

    2004-09-01

    The worldwide used herbicide dichlobenil (2,6-dichlorobenzonitrile) has resulted in widespread presence of its metabolite 2,6-dichlorobenzamide (BAM) in pore- and groundwater. To evaluate the transport of these compounds we studied the sorption of dichlobenil and BAM in 22 sediment samples of clayey till, sand, and limestone including sediments exhibiting varying oxidation states. Dichlobenil sorbed to all investigated sediments, with a high sorption in topsoils (Kd = 7.4-17.4 L kg(-1)) and clayey till sediments (Kd = 2.7-126 L kg(-1)). The sorption of the polar metabolite BAM was much lower than the sorption of dichlobenil but followed the same tendency with the highest sorption in the topsoils (Kd = 0.24-0.66 L kg(-1)) and in the clayey till sediments (Kd = 0.10-0.93 L kg(-1)). The sorption of both compounds was significantly higher (2-47 times) in the unoxidized (reduced) clayey till than in the weathered (oxidized) clayey till. Such a difference in sorption capacity could neither be explained by a higher organic carbon content, sorption to clay minerals, differences in clay mineralogy, nor by blocking of reactive surface sites on clay minerals by iron oxides. However, by removing an average of 81% of the organic carbon from the reduced clayey till with H2O2, the sorption decreased on average 50%. Therefore, most of the sorption capacity in the reduced clayey till was related to organic carbon, which indicates that sorption processes are affected by changes in organic compound composition due to weathering.

  11. Identification of the odour-active cyclic diketone cis-2,6-dimethyl-1,4-cyclohexanedione in roasted Arabica coffee brew.

    PubMed

    Miyazato, Hironari; Nakamura, Michiaki; Hashimoto, Seiji; Hayashi, Shuichi

    2013-06-15

    We investigated odour-active trace compounds in roasted Brazilian Arabica coffee. Aroma dilution extract analysis (AEDA) applied to the volatile oil extracted from roasted coffee brew revealed 34 odour-active compounds. Among these, a pungent-smelling unknown odour-active compound was determined. The volatile oil was fractioned by silica gel column chromatography. Gas chromatography-olfactometry (GC-O) and multidimensional gas chromatography-mass spectrometry (MDGC-MS) of the fraction which contained a significant amount of the target unknown compound revealed the cyclic 1,4-diketone, cis-2,6-dimethyl-1,4-cyclohexanedione, which had a pungent odour, and was thus first identified in roasted coffee. Model experiments revealed that cis-2,6-dimethyl-1,4-cyclohexanedione was formed via thermal degradation of sugars, especially monosaccharides, under alkaline conditions. Further, we demonstrated that 2-hydroxy-3-pentanone and 1-hydroxy-2-propanone, thermal degradation products of monosaccharides, were closely related to the formation of cis-2,6-dimethyl-1,4-cyclohexanedione.

  12. Size-exclusion chromatography of poly(ethylene 2,6-naphthalate).

    PubMed

    Mourey, T H; Slater, L A; Galipo, R C; Janes, D L; Moody, R E

    2012-09-21

    A solvent mixture of 1,1,1,3,3,3-hexafluoro-2-propanol (HFIP) and dichloroacetic acid (DCAA) is used to dissolve difficultly soluble poly(ethylene 2,6-naphthalate) (PEN). Solutions can be diluted and analyzed in a common size-exclusion chromatography (SEC) eluent, HFIP. The HFIP/DCAA mixture is better at dissolving PEN than either solvent individually and it is easier and safer to work with than phenolic and strongly acidic eluents. Dissolution temperatures between 50 and 60 °C are sufficiently low to minimize hydrolytic degradation of the polyester. PEN does not dissolve in the solvent mixture if the water concentration is greater than 0.76 wt%, and preferably the water content should be less than 0.13 wt% to eliminate minor prepeak artifacts. The procedure is suitable for PEN that is less than 48% crystalline, including prepolymers, oriented films and some solid-state polymerized materials. Highly crystalline polymers can be melt-quenched into a more amorphous state to render them soluble. The dilute solution conformational properties of PEN are compared to PET in HFIP, and molar mass-intrinsic viscosity scaling constants and unperturbed dimensions are calculated from SEC data.

  13. 12 CFR 552.2-6 - Conversion from stock form depository institution to Federal stock association.

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... 12 Banks and Banking 6 2014-01-01 2012-01-01 true Conversion from stock form depository institution to Federal stock association. 552.2-6 Section 552.2-6 Banks and Banking OFFICE OF THRIFT SUPERVISION, DEPARTMENT OF THE TREASURY FEDERAL STOCK ASSOCIATIONS-INCORPORATION, ORGANIZATION, AND...

  14. 12 CFR 552.2-6 - Conversion from stock form depository institution to Federal stock association.

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... 12 Banks and Banking 6 2013-01-01 2012-01-01 true Conversion from stock form depository institution to Federal stock association. 552.2-6 Section 552.2-6 Banks and Banking OFFICE OF THRIFT SUPERVISION, DEPARTMENT OF THE TREASURY FEDERAL STOCK ASSOCIATIONS-INCORPORATION, ORGANIZATION, AND...

  15. 12 CFR 552.2-6 - Conversion from stock form depository institution to Federal stock association.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... 12 Banks and Banking 5 2010-01-01 2010-01-01 false Conversion from stock form depository institution to Federal stock association. 552.2-6 Section 552.2-6 Banks and Banking OFFICE OF THRIFT SUPERVISION, DEPARTMENT OF THE TREASURY FEDERAL STOCK ASSOCIATIONS-INCORPORATION, ORGANIZATION, AND...

  16. 12 CFR 552.2-6 - Conversion from stock form depository institution to Federal stock association.

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... 12 Banks and Banking 5 2011-01-01 2011-01-01 false Conversion from stock form depository institution to Federal stock association. 552.2-6 Section 552.2-6 Banks and Banking OFFICE OF THRIFT SUPERVISION, DEPARTMENT OF THE TREASURY FEDERAL STOCK ASSOCIATIONS-INCORPORATION, ORGANIZATION, AND...

  17. 12 CFR 552.2-6 - Conversion from stock form depository institution to Federal stock association.

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... 12 Banks and Banking 6 2012-01-01 2012-01-01 false Conversion from stock form depository institution to Federal stock association. 552.2-6 Section 552.2-6 Banks and Banking OFFICE OF THRIFT SUPERVISION, DEPARTMENT OF THE TREASURY FEDERAL STOCK ASSOCIATIONS-INCORPORATION, ORGANIZATION, AND...

  18. 21 CFR 178.2550 - 4-Hydroxymethyl-2,6-di-tert-butylphenol.

    Code of Federal Regulations, 2013 CFR

    2013-04-01

    ... SANITIZERS Antioxidants and Stabilizers § 178.2550 4-Hydroxymethyl-2,6-di-tert-butylphenol. 4-Hydroxymethyl-2,6-di-tert-butyl-phenol may be safely used as an antioxidant in articles intended for use in contact... solidification point of 140°-141 °C. (b) The concentration of the additive and any other permitted...

  19. 21 CFR 178.2550 - 4-Hydroxymethyl-2,6-di-tert-butylphenol.

    Code of Federal Regulations, 2012 CFR

    2012-04-01

    ... SANITIZERS Antioxidants and Stabilizers § 178.2550 4-Hydroxymethyl-2,6-di-tert-butylphenol. 4-Hydroxymethyl-2,6-di-tert-butyl-phenol may be safely used as an antioxidant in articles intended for use in contact... solidification point of 140°-141 °C. (b) The concentration of the additive and any other permitted...

  20. 21 CFR 178.2550 - 4-Hydroxymethyl-2,6-di-tert-butylphenol.

    Code of Federal Regulations, 2010 CFR

    2010-04-01

    ... SANITIZERS Antioxidants and Stabilizers § 178.2550 4-Hydroxymethyl-2,6-di-tert-butylphenol. 4-Hydroxymethyl-2,6-di-tert-butyl-phenol may be safely used as an antioxidant in articles intended for use in contact... solidification point of 140°-141 °C. (b) The concentration of the additive and any other permitted...

  1. 21 CFR 178.2550 - 4-Hydroxymethyl-2,6-di-tert-butylphenol.

    Code of Federal Regulations, 2011 CFR

    2011-04-01

    ... SANITIZERS Antioxidants and Stabilizers § 178.2550 4-Hydroxymethyl-2,6-di-tert-butylphenol. 4-Hydroxymethyl-2,6-di-tert-butyl-phenol may be safely used as an antioxidant in articles intended for use in contact... solidification point of 140°-141 °C. (b) The concentration of the additive and any other permitted...

  2. Regulation of skeletal muscle metabolism in the lizard Dipsosaurus dorsalis by fructose-2,6-bisphosphate.

    PubMed

    Scholnick, D A; Gleeson, T T

    1996-11-01

    Changes in liver and skeletal muscle fructose-2,6-bisphosphate (Fru-2,6-P2) concentrations were compared during fasting, exercise, and recovery in the lizard Dipsosaurus dorsalis and in outbred mice (Mus musculus). We present the first correlative evidence that suggests that a decrease in the content of Fru-2,6-P2 may mediate elevated gluconeogenesis in lizard skeletal muscle. Contents of Fru-2,6-P2 in lizard gastrocnemius and red and white iliofibularis (IF) were significantly lower (as much as 55% in white IF) during recovery from exhaustive exercise than at rest. Recovery from exhaustive exercise had no significant effect on Fru-2,6-P2 concentrations in any mouse muscle examined. Fasting significantly depressed lizard and mouse liver Fru-2,6-P2 contents and decreased lizard red IF by over 84% from the fed condition. Lizard red and white muscle fiber bundles incubated in 20 mM lactate had significantly lower Fru-2,6-P2 (94 and 61% depression, respectively) than those incubated in 8.5 mM glucose. These results are consistent with the hypothesis that Fru-2,6-P2 acts as a signal for controlling gluconeogenesis in lizard skeletal muscle.

  3. 78 FR 12129 - Rescission of Social Security Acquiescence Rulings 92-2(6)

    Federal Register 2010, 2011, 2012, 2013, 2014

    2013-02-21

    ... From the Federal Register Online via the Government Publishing Office SOCIAL SECURITY ADMINISTRATION Rescission of Social Security Acquiescence Rulings 92-2(6) AGENCY: Social Security Administration. ACTION: Notice of Rescission of Social Security Acquiescence Ruling (AR) 92-2(6)--Difford v....

  4. Diversity of lanthanide(III)-organic extended frameworks with a 4,8-disulfonyl-2,6-naphthalenedicarboxylic acid ligand: syntheses, structures, and magnetic and luminescent properties.

    PubMed

    Liu, Qing-Yan; Wang, Wu-Fang; Wang, Yu-Ling; Shan, Zeng-Mei; Wang, Ming-Sheng; Tang, Jinkui

    2012-02-20

    A sulfonate-carboxylate ligand, 4,8-disulfonyl-2,6-naphthalenedicarboxylic acid (H(4)-DSNDA), and eight new lanthanide coordination polymers {[Pr(4)(OH)(4)(DSNDA)(2)(H(2)O)(12)](H(2)O)(10)}(n) (1), [Ln(H(2)-DSNDA)(0.5)(DSNDA)(0.5)(H(2)O)(5)](n) (Ln = La(2), Nd(3), Sm(4), Eu(5), Gd(6), and Dy(7)), and {[Er(H-DSNDA)(H(2)O)(4)](H(2)O)}(n) (8) have been synthesized. Detailed crystal structures of these compounds have been investigated. Compound 1 has a 3D framework featuring the unique cubane-shaped [Pr(4)(μ(3)-OH)(4)] clusters and is a binodal 4,8-connected network with (4(16)·6(12))(4(4)·6(2))(2) topology. Compounds 2-7 are isostructural and have 2D layered structures. Compound 8 is also a 2D layer but belongs to different structural types. The luminescence behavior of compound Eu(5) shows that the π-rich aromatic organic ligands efficiently transfer the absorbed light energy to the Eu(III) ions, thus enhancing the overall luminescent properties of compound Eu(5). The magnetic properties of all compounds except for the diamagnetic La(2) compound have been investigated. In addition, elemental analysis, IR spectra, and thermogravimetric analysis of these compounds are also described.

  5. Toxicity of 2,6-Di-tert-butyl-4-Nitrophenol (DBNP).

    PubMed

    Alexander, W K; Briggs, G B; Still, K R; Jederberg, W W; MacMahon, K; Baker, W H; Mackerer, C

    2001-04-01

    U.S. Navy submarines reported a yellowing of metal surfaces on their internal surfaces. The yellowing was initially identified on the painted steel bulkheads but further examination indicated that it was not limited to steel surfaces and included bedding, thread tape, Formica, plastisol covered hand-wheels, and aluminum lockers. Crew members also reported to the medical department that their skin turned yellow when they came in contact with these contaminated surfaces and requested information on the effects of exposure. Studies conducted by General Dynamics' Electric Boat Division (EBD) determined that the agent was 2,6-Di-tertbutyl-4-Nitrophenol (DBNP). 2,6-Di-butylphenol (DBP) is an antioxidant additive used in lubricating oils and hydraulic fluids. In the enclosed atmosphere of a submarine, the oil mist could be spread throughout the boat by venting the lube oil to the atmosphere. Submarines use electrostatic precipitators (ESP) to clean the air of particulate materials. During passage through the ESP, oil mist containing DBP is nitrated to DBNP, which is then moved throughout the boat in the ventilation system. Analysis of the EBD data indicated 24-hour exposure concentrations to be in the range of <3.0 to 122 ppb in the laboratory and submarine settings. Submarine crews may be exposed to these concentrations for as many as 24 hours/ day for 90 days during underway periods. Toxicity studies regarding the oral and dermal uptake of DBNP were conducted. From the literature the lethal dose to 50 percent of the population (LD50) of DBNP (rat) was reported by Vesselinovitch et al. in 1961 to be 500 mg/kg. Our studies indicated that the LD50 is in the range of 80 mg/kg in the rat. Our work also includes dermal absorption studies, which indicated that DBNP is not well absorbed through intact skin. Within this study, no no-observable adverse effect level (NOAEL) or lowest observable adverse effect level (LOAEL) was identified. Calculation of a reference dose was

  6. Toxicokinetics of 2,4- and 2,6-toluenediamine in hydrolysed urine and plasma after occupational exposure to 2,4- and 2,6- toluene diisocyanate.

    PubMed Central

    Lind, P; Dalene, M; Skarping, G; Hagmar, L

    1996-01-01

    OBJECTIVES: To assess the toxicokinetics of 2,4- and 2,6- toluenediisocyanate (TDI) in chronically exposed subjects. METHODS: Blood and urine, from 11 workers at two flexible foam polyurethane production plants, were sampled. By gas chromatography-mass spectrometry (GC-MS) 2,4- and 2,6-toluene diamine (TDA) were measured as pentafluoropropionic anhydride (PFPA) derivatives after acidic hydrolysis of plasma (P-TDA, ng/ml) and urine (U-TDA, microgram/h). RESULTS: In one of the plants the P-2,4-TDA concentrations were 0.4-1 ng/ml before a four to five week holiday and 0.2-0.5 ng/ml afterwards. The corresponding values for P-2,6-TDA were 2-6 and 0.5-2 ng/ml respectively. In the other plant the P-2,4-TDA concentrations were 2-23 ng/ml before the holiday and 0.5-6 ng/ml afterwards and the P-2,6-TDA concentrations were 7-24 ng/ml before and 3-6 ng/ml afterwards. The P-2,4-TDA concentrations were 2-24 ng/ml before a 12 day holiday, and 1-14 ng/ml afterwards. The corresponding values for P-2,6-TDA were 12-29 and 8-17 ng/ml, respectively. The urinary elimination rates (U-TDA, microgram/h) for 2,4-TDA before the holiday were 0.04-0.54 and 0.02-0.18 microgram/h afterwards. The corresponding values for 2,6-TDA were 0.18-0.76 microgram/h before and 0.09-0.27 microgram/h after the holiday. The half life in urine ranged between 5.8 and 11 days for 2,4- and 2,6-TDA. The differences in exposure were reflected by the P-TDA concentrations. The mean half life in plasma was 21 (range 14-34) days for 2,4-TDA and 21 (16-26) days for 2,6-TDA. The TDI air concentrations varied between 0.4 and 4 micrograms/m3 in one plant and in the other between 10 and 120 micrograms/m3. CONCLUSIONS: The half life in plasma of chronically exposed workers for 2,4-and 2,6-TDA was twice as long as for volunteers with short term exposure. An indication of a two phase elimination pattern in urine was found. The first phase was related to the more recent exposure and the second, much slower one was probably

  7. Apparatus for forming thin-film heterojunction solar cells employing materials selected from the class of I-III-VI.sub.2 chalcopyrite compounds

    DOEpatents

    Mickelsen, Reid A.; Chen, Wen S.

    1983-01-01

    Apparatus for forming thin-film, large area solar cells having a relatively high light-to-electrical energy conversion efficiency and characterized in that the cell comprises a p-n-type heterojunction formed of: (i) a first semiconductor layer comprising a photovoltaic active material selected from the class of I-III-VI.sub.2 chalcopyrite ternary materials which is vacuum deposited in a thin "composition-graded" layer ranging from on the order of about 2.5 microns to about 5.0 microns (.congruent.2.5 .mu.m to .congruent.5.0 .mu.m) and wherein the lower region of the photovoltaic active material preferably comprises a low resistivity region of p-type semiconductor material having a superimposed region of relatively high resistivity, transient n-type semiconductor material defining a transient p-n homojunction; and (ii), a second semiconductor layer comprising a low resistivity n-type semiconductor material wherein interdiffusion (a) between the elemental constituents of the two discrete juxtaposed regions of the first semiconductor layer defining a transient p-n homojunction layer, and (b) between the transient n-type material in the first semiconductor layer and the second n-type semiconductor layer, causes the transient n-type material in the first semiconductor layer to evolve into p-type material, thereby defining a thin layer heterojunction device characterized by the absence of voids, vacancies and nodules which tend to reduce the energy conversion efficiency of the system.

  8. Design, Synthesis and Biological Evaluation of 6-(2,6-Dichloro-3,5-dimethoxyphenyl)-4-substituted-1H-indazoles as Potent Fibroblast Growth Factor Receptor Inhibitors.

    PubMed

    Zhang, Zhen; Zhao, Dongmei; Dai, Yang; Cheng, Maosheng; Geng, Meiyu; Shen, Jingkang; Ma, Yuchi; Ai, Jing; Xiong, Bing

    2016-10-23

    Tyrosine kinase fibroblast growth factor receptor (FGFR), which is aberrant in various cancer types, is a promising target for cancer therapy. Here we reported the design, synthesis, and biological evaluation of a new series of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-4-substituted-1H-indazole derivatives as potent FGFR inhibitors. The compound 6-(2,6-dichloro-3,5-dimethoxyphenyl)-N-phenyl-1H-indazole-4-carboxamide (10a) was identified as a potent FGFR1 inhibitor, with good enzymatic inhibition. Further structure-based optimization revealed that 6-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(3-(4-methylpiperazin-1-yl)phenyl)-1H-indazole-4-carboxamide (13a) is the most potent FGFR1 inhibitor in this series, with an enzyme inhibitory activity IC50 value of about 30.2 nM.

  9. Vibrational characteristics and structure of the six- and eight-coordinate praseodymium(III) complexes with 2,6-lutidine N-oxide derivatives

    NASA Astrophysics Data System (ADS)

    Ban-Oganowska, H.; Godlewska, P.; Macalik, L.; Hanuza, J.; Oganowski, W.; van der Maas, J. H.

    2002-03-01

    New praseodymium complexes of 2,6-lutidine, 4-methoxy-2,6-lutidine and 3-halo-2,6-lutidine N-oxides (LuO) have been synthesised and chemically characterised. The Fourier transform IR and Raman spectra have been measured in the range 50-4000 and 80-4000 cm -1, respectively, and discussed in terms of possible structure and composition of compounds studied. The frequencies of the stretching N-O, Pr-O and Pr-Cl vibrations have been assigned and related to the possible molecular structures of the Pr(LuO) 8, Pr(LuO) 7O', Pr(LuO) 5O' 2O″, Pr(LuO) 6, PrCl 3(LuO) 3 and PrCl 3(LuO) 2O' complexes (O' and O″ denotes the H 2O and C 2H 5OH ligands).

  10. Phenolic Molding Compounds

    NASA Astrophysics Data System (ADS)

    Koizumi, Koji; Charles, Ted; de Keyser, Hendrik

    Phenolic Molding Compounds continue to exhibit well balanced properties such as heat resistance, chemical resistance, dimensional stability, and creep resistance. They are widely applied in electrical, appliance, small engine, commutator, and automotive applications. As the focus of the automotive industry is weight reduction for greater fuel efficiency, phenolic molding compounds become appealing alternatives to metals. Current market volumes and trends, formulation components and its impact on properties, and a review of common manufacturing methods are presented. Molding processes as well as unique advanced techniques such as high temperature molding, live sprue, and injection/compression technique provide additional benefits in improving the performance characterisitics of phenolic molding compounds. Of special interest are descriptions of some of the latest innovations in automotive components, such as the phenolic intake manifold and valve block for dual clutch transmissions. The chapter also characterizes the most recent developments in new materials, including long glass phenolic molding compounds and carbon fiber reinforced phenolic molding compounds exhibiting a 10-20-fold increase in Charpy impact strength when compared to short fiber filled materials. The role of fatigue testing and fatigue fracture behavior presents some insight into long-term reliability and durability of glass-filled phenolic molding compounds. A section on new technology outlines the important factors to consider in modeling phenolic parts by finite element analysis and flow simulation.

  11. 1,5-Dichloro-3(2,7),7(2,7)-dinaphthal-ena-2,4,6,8-tetra-oxa-1(2,6),5(2,6)-di(1,3,5-triazina)octa-phane.

    PubMed

    Sang, Qiu-Guang; Yang, Jing-Kui

    2011-09-01

    In the macrocyclic title compound, C(26)H(12)Cl(2)N(6)O(4), an O-atom-bridged calix[2]naphthalene-[2]triazine synthesized using a one-pot approach from naphthalene-2,7-diol and cyanuric chloride, the two isolated naphthalene planes and the two triazine-2,6-di-oxy planes adopt a 1,3-alternate configuration, with a dihedral angle of 84.10 (8)° between the naphthalene rings and a dihedral angle of 39.02 (14)° between the triazine rings. In the crystal, weak inter-molecular π-π stacking inter-actions are found between face-to-face naphthalene rings [centroid-centroid distance = 3.662 (7) Å].

  12. Immobilization of chloroperoxidase on mesoporous materials for the oxidation of 4,6-dimethyldibenzothiophene, a recalcitrant organic sulfur compound present in petroleum fractions.

    PubMed

    Terrés, Eduardo; Montiel, Mayra; Le Borgne, Sylvie; Torres, Eduardo

    2008-01-01

    The catalytic potential of chloroperoxidase (CPO) immobilized on mesoporous materials was evaluated for the oxidation of 4,6-dimethyldibenzothiophene in water/acetonitrile mixtures. Two different types of materials were used for the immobilization: a metal containing Al-MCM-41 material with a pore size of 26 A and SBA-16 materials with three different pore sizes: 40, 90 and 117 A. The SBA-16 40 A did not retain any CPO. The nature and the pore size of the material affected the catalytic activity of the enzyme as well as its stability. Compared to the free enzyme, the thermal stability of CPO at 45 degrees C was two and three times higher than when immobilized on Al-MCM-41 and SBA-16 90 A, respectively.

  13. High band gap 2-6 and 3-5 tunneling junctions for silicon multijunction solar cells

    NASA Technical Reports Server (NTRS)

    Daud, Taher (Inventor); Kachare, Akaram H. (Inventor)

    1986-01-01

    A multijunction silicon solar cell of high efficiency is provided by providing a tunnel junction between the solar cell junctions to connect them in series. The tunnel junction is comprised of p+ and n+ layers of high band gap 3-5 or 2-6 semiconductor materials that match the lattice structure of silicon, such as GaP (band gap 2.24 eV) or ZnS (band gap 3.6 eV). Each of which has a perfect lattice match with silicon to avoid defects normally associated with lattice mismatch.

  14. Synthesis and comparative anti-phlogistic potency of new proteinogenic amino acid conjugates of 2-[2,6-dichlorophenyl-1-amino]phenyl acetic acid "diclofenac".

    PubMed

    Shalaby, A M; Abo-Ghalia, A M; el-Araky, W I; Awad, H M

    1998-01-01

    New proteinogenic amino acids conjugates of 2-[2,6-dichlorophenyl-1-amino]phenyl acetic acid "Diclofenac", [I] were synthesized. Glycine methyl ester and L-methionine ethyl ester were coupled with [I] via the active ester method to give the corresponding 2-[2,6-dichlorophenyl-1-amino]benzyl carboxy N-amino acid ester of the type [IIa, b], respectively, which were hydrolyzed in alkaline medium to yield the free amino acids [IIIa, b]. Condensation of IIIa with glycine methyl ester using a modified classical carbodiimide (DCCI) method gave the corresponding, "Diclofenac" glycylglycine methyl ester [IVa]. Hydrolysis of compounds IVa gives the corresponding acid Va. Thionation of compounds IIb and IVa by reaction with Lewesson's Reagent (LR), afforded the corresponding thio-analogues (VIa and IVb). Interestingly, while retaining considerable comparative anti-phlogistic activity (anti-inflammatory and analgesic), the synthesized candidates proved to be practically nonulcerogenic in rats.

  15. [The degradation characteristics of degrading bacterium of 2,6-di-tert-butylphenol].

    PubMed

    Fang, Zhen-wei; Xu, De-qiang; Zhang, Ya-lei; Xiao, Yi-ping; Zhao, Jian-fu

    2004-05-01

    A degrading bacterial strain F-3-4 for 2,6-Di-tert-butylphenol (2,6-DTBP) was isolated from biofilm in acrylic fiber wastewater treatment structures. By acclimation, its capacity for degradation of 2,6-DTBP was enhanced by 26%. It was identified as Alcaligenes sp. according to morphological, physiological and biochemical characters. By tests in shaking flasks, the effects of the conditions of growth was studied, and it was determined that the optimum conditions of growth for the strain was 37 degrees C, pH 7.0 and inoculum amount 0.1%. Under these conditions, the kinetics of degradation for 2,6-DTBP of initial concentration 100 mg/L was studied, and the result indicated that the removal rate of 2,6-DTBP within 11 days was 62.4%, and the degradation process followed Eckenfelder kinetics. The half life of 2,6-DTBP was 9.38 days. The effect of initial concentration on degradation ability of the strain also was investigated. The results showed that the optimum initial concentration was 200 mg/L. When the initial concentrations were below it, the growth of strain and removal of 2,6-DTBP increased with the increase of initial concentration, while when above the value, they were inhibited.

  16. A facile solid-state synthesis and in vitro antimicrobial activities of some 2,6-diarylpiperidin/tetrahydrothiopyran and tetrahydropyran-4-one oximes.

    PubMed

    Gopalakrishnan, M; Thanusu, J; Kanagarajan, V

    2009-06-01

    Some 2,6-diarylpiperidin/tetrahydrothiopyran/tetrahydropyran-4-one oximes were synthesized in dry media under microwave irradiation and were evaluated for their in vitro antibacterial activity against clinically isolated bacterial strains i.e. S.aureus, beta-H.Streptococcus, E.coli, P.aeruginosa, S.typhii and in vitro antifungal activities against fungal strains i.e. C.albicans, Rhizopus, A.niger and A.flavus. Structure-activity relationships for the synthesized compounds showed that compounds 12 and 15 exerted excellent antibacterial activity against all the tested bacterial strains except 15 against S.aureus and beta-H.streptococcus. Against C.albicans and A.flavus, compound 15 exerted potent antifungal activities while against Rhizopus, compound 16 showed promising activity.

  17. Synthesis, click reaction, molecular structure, spectroscopic and DFT computational studies on 3-(2,6-bis(trifluoromethyl)phenoxy)-6-(prop-2-yn-1-yloxy)phthalonitrile

    NASA Astrophysics Data System (ADS)

    Hasan, Muhammad; Shalaby, Mona

    2016-06-01

    The compound 3-(2,6-bis(trifluoromethyl)phenoxy)-6-(prop-2-yn-1-yloxy)phthalonitrile has been synthesized and confirmed by different characterization techniques such as elemental analysis, IR, UV-vis spectroscopy, and X-ray single-crystal determination. The molecular geometry from X-ray determination of this compound in the ground state has been compared using the Hartree-Fock (HF) and density functional theory (DFT) with the 6-31G(d) basis set. This compound reacted with sugar azide via click reaction to form triazol ring. The synergy between carbohydrate molecule and fluorinated organic compound achieved novel synthetic pathways, properties, and applications in chemistry science.

  18. Synthesis and antitubercular activity of novel 4-substituted imidazolyl-2,6-dimethyl-N3,N5-bisaryl-1,4-dihydropyridine-3,5-dicarboxamides.

    PubMed

    Fassihi, Afshin; Azadpour, Zahra; Delbari, Neda; Saghaie, Lotfollah; Memarian, Hamid R; Sabet, Razieh; Alborzi, Abdolvahab; Miri, Ramin; Pourabbas, Bahman; Mardaneh, Jalal; Mousavi, Pegah; Moeinifard, Behzad; Sadeghi-Aliabadi, Hojjat

    2009-08-01

    A series of 4-substituted imidazolyl-2,6-dimethyl-N(3),N(5)-bisaryl-1,4-dihydropyridine-3,5-dicarboxamides were prepared. They were screened as antitubercular agents against Mycobacterium tuberculosis H(37)Rv. Minimum inhibitory concentrations (MICs) were determined using agar proportion method. Compound 3i with 1-benzyl-2-methylthio-1H-imidazole-5-yl substituent at C-4 position and 4'-chloromophenyl group at C-3 and C-5 positions of the 1,4-dihydropyridine ring was the most potent one among the tested compounds. It was as potent as rifampicin against M. tuberculosis H(37)RV. Compound 3l also was an active antitubercular agent with the same substituent as compound 3i at the C-4 position and 3'-pyridyl group at C-3 and C-5 positions of the 1,4-dihydropyridine ring.

  19. Bis(. eta. sup 5 -tricyclo(5. 2. 1. 0 sup 2,6 )deca-2,5,8-trien-4-yl) derivatives of the group IV transition metals

    SciTech Connect

    Bhide, V.V.; Rinaldi, P.L.; Farona, M.F. )

    1990-01-01

    Metallocene dichloride derivatives of titanium, zirconium, and hafnium were prepared from tricyclo(5.2.1.0{sup 2,6})deca-2,5,8-triene and the corresponding metal tetrachlorides. These compounds were characterized as existing primarily in the endo,endo and exo,endo forms by two-dimensional {sup 1}H NMR studies. These results were unexpected, in that theory predicts primarily exo,exo isomers should be preferred. A study on bis(isodicyclopentadienyl)titanium dichloride revealed the compound to exist in two major isomeric forms: exo,endo and exo,exo.

  20. Polybenzimidazole compounds

    DOEpatents

    Klaehn, John R [Idaho Falls, ID; Peterson, Eric S [Idaho Falls, ID; Orme, Christopher J [Shelley, ID; Jones, Michael G [Chubbuck, ID; Wertsching, Alan K [Idaho Falls, ID; Luther, Thomas A [Idaho Falls, ID; Trowbridge, Tammy L [Idaho Falls, ID

    2011-11-22

    A PBI compound includes imidazole nitrogens at least a portion of which are substituted with a moiety containing a carbonyl group, the substituted imidazole nitrogens being bonded to carbon of the carbonyl group. At least 85% of the nitrogens may be substituted. The carbonyl-containing moiety may include RCO--, where R is alkoxy or haloalkyl. The PBI compound may exhibit a first temperature marking an onset of weight loss corresponding to reversion of the substituted PBI that is less than a second temperature marking an onset of decomposition of an otherwise identical PBI compound without the substituted moiety. The PBI compound may be included in separatory media. A substituted PBI synthesis method may include providing a parent PBI in a less than 5 wt % solvent solution. Substituting may use more than 5 equivalents in relation to the imidazole nitrogens to be substituted.

  1. Polybenzimidazole compounds

    DOEpatents

    Klaehn, John R.; Peterson, Eric S.; Wertsching, Alan K.; Orme, Christopher J.; Luther, Thomas A.; Jones, Michael G.

    2010-08-10

    A PBI compound that includes imidazole nitrogens, at least a portion of which are substituted with an organic-inorganic hybrid moiety. At least 85% of the imidazole nitrogens may be substituted. The organic-inorganic hybrid moiety may be an organosilane moiety, for example, (R)Me.sub.2SiCH.sub.2--, where R is selected from among methyl, phenyl, vinyl, and allyl. The PBI compound may exhibit similar thermal properties in comparison to the unsubstituted PBI. The PBI compound may exhibit a solubility in an organic solvent greater than the solubility of the unsubstituted PBI. The PBI compound may be included in separatory media. A substituted PBI synthesis method may include providing a parent PBI in a less than 5 wt % solvent solution. Substituting may occur at about room temperature and/or at about atmospheric pressure. Substituting may use at least five equivalents in relation to the imidazole nitrogens to be substituted or, preferably, about fifteen equivalents.

  2. Synthesis, Spectroscopic, and in vitro Investigations of 2,6-Diiodo-BODIPYs with PDT and Bioimaging Applications

    PubMed Central

    Gibbs, Jaime H.; Zhou, Zehua; Kessel, David; Fronczek, Frank R.; Pakhomova, Svetlana; Vicente, M. Graça H.

    2015-01-01

    A series of five mono-styryl and their corresponding symmetric di-styryl-2,6-diiodo-BODIPYs containing indolyl, pyrrolyl, thienyl or tri(ethylene glycol)phenyl groups were synthesized using Knoevenagel condensations. The yields for the condensation reactions were improved up to 40% using microwave irradiation (90 °C for 1 h at 400 W) due to lower decomposition of BODIPYs upon prolonged heating. The spectroscopic, structural (including the X-ray of a di-styryl-2,6-diiodo-BODOPY) and in vitro properties of the BODIPYs were investigated. The extension of π-conjugation through the 3,5-dimethyls of the known phototoxic 2,6-diiodo-BODIPY 1 produced bathochromic shifts in the absorption and emission spectra, in the order of 59–125 nm for the mono-styryl- and 126–220 nm for the di-styryl-BODIPYs in DMSO. The largest red-shifts were observed for the indolyl-containing BODIPYs while the largest fluorescence quantum yields were observed for the tri(ethyleneglycol)phenylstyryl-BODIPYs. Among this series, only the mono-styryl-BODIPYs were phototoxic (IC50 = 2–15 µM at 1.5 J/cm2), and were observed to localize preferentially in the cell ER and mitochondria. On the other hand, the di-styryl-BODIPYs were found to have low or no phototoxicity (IC50 > 100 µM at 1.5 J/cm2). Among this series of compounds BODIPY 2a shows the most promise for application as photosensitizer in PDT. PMID:25771382

  3. A novel 2,6-diisopropylphenyl-docosahexaenoamide conjugate induces apoptosis in T cell acute lymphoblastic leukemia cell lines

    SciTech Connect

    Altenburg, Jeffrey D.; Harvey, Kevin A.; McCray, Sharon; Xu, Zhidong; Siddiqui, Rafat A.

    2011-07-29

    Highlights: {yields} 2,6-Diisopropylphenyl-docosahexaenoamide conjugates (DIP-DHA) inhibits the proliferation of T-cell leukemic cell lines. {yields} DIP-DHA resulted in increased activation of caspase-3, and caspase-7. {yields} DIP-DHA significantly downregulated CXCR4 surface expression. -- Abstract: We have previously characterized the effects of 2,6-diisopropylphenyl-docosahexaenoamide (DIP-DHA) conjugates and their analogs on the proliferation and progression of breast cancer cell lines. For this study, we investigated the effects of the DIP-DHA conjugate on 2 representative T cell acute lymphoblastic leukemia (T-ALL) cell lines: CEM and Jurkat. Treatment of both cell lines with DIP-DHA resulted in significantly greater inhibition of proliferation and induction of apoptosis than that of parent compounds, 2,6-diisopropylphenol (DIP) or docosahexaenoate (DHA). Treatment of the cells with DIP-DHA resulted in increased activation of caspase-3, and caspase-7. Furthermore, induction of apoptosis in both cell lines was reversed in the presence of a caspase family inhibitor. Treatment with DIP-DHA reduced mitochondrial membrane potential. These observations suggest that the effects are driven by intrinsic apoptotic pathways. DIP-DHA treatment also downregulated surface CXCR4 expression, an important chemokine receptor involved in cancer metastasis that is highly expressed in both CEM and Jurkat cells. In conclusion, our data suggest that the DIP-DHA conjugate exhibits significantly more potent effects on CEM and Jurkat cells than that of DIP or DHA alone. These conjugates have potential use for treatment of patients with T cell acute lymphoblastic leukemia.

  4. Pyrrolo[3',2':6,7]cyclohepta[1,2-b]pyridines with potent photo-antiproliferative activity.

    PubMed

    Spanò, Virginia; Giallombardo, Daniele; Cilibrasi, Vincenzo; Parrino, Barbara; Carbone, Anna; Montalbano, Alessandra; Frasson, Ilaria; Salvador, Alessia; Richter, Sara N; Doria, Filippo; Freccero, Mauro; Cascioferro, Stella; Diana, Patrizia; Cirrincione, Girolamo; Barraja, Paola

    2017-03-10

    Pyrrolo[3',2':6,7]cyclohepta[1,2-b]pyridines were synthesized as a new class of tricyclic system in which the pyridine ring is annelated to a cycloheptapyrrole scaffold, with the aim of obtaining new photosensitizing agents with improved antiproliferative activity and lower undesired toxic effects. A versatile synthetic pathway was approached, which allowed the isolation of derivatives of the title ring system with a good substitution pattern on the pyrrole moiety. Photobiological studies revealed that the majority of the new compounds showed a potent cytotoxic effect upon photoactivation with light of the proper wavelength, especially when decorated with a 2-ethoxycabonyl group and a N-benzyl substituted moiety, with EC50 values reaching the submicromolar level. The mechanism of action was evaluated.

  5. NBO analysis and vibrational spectra of 2,6-bis(p-methyl benzylidene cyclohexanone) using density functional theory

    NASA Astrophysics Data System (ADS)

    Padmaja, L.; Amalanathan, M.; Ravikumar, C.; Hubert Joe, I.

    2009-10-01

    Vibrational analysis of the 2,6-bis(p-methyl benzylidene cyclohexanone) [PMBC] compound was carried out by using NIR FT-Raman and FT-IR spectroscopic techniques. The equilibrium geometry, various bonding features and harmonic vibrational frequencies of PMBC have been investigated with the help of B3LYP/6-31G(d) density functional theory method. The optimized geometry clearly demonstrates cyclohexanone ring chair conformation is changed into half-chair conformation. The shortening of C-H bond length and blue shifting of the CH stretching wavenumber suggest the existence of improper weak C-H⋯O hydrogen bonding, which is confirmed by the natural bond orbital analysis. The Mulliken population analysis on atomic charges and the HOMO-LUMO energy are also calculated.

  6. NBO analysis and vibrational spectra of 2,6-bis(p-methyl benzylidene cyclohexanone) using density functional theory.

    PubMed

    Padmaja, L; Amalanathan, M; Ravikumar, C; Hubert Joe, I

    2009-10-01

    Vibrational analysis of the 2,6-bis(p-methyl benzylidene cyclohexanone) [PMBC] compound was carried out by using NIR FT-Raman and FT-IR spectroscopic techniques. The equilibrium geometry, various bonding features and harmonic vibrational frequencies of PMBC have been investigated with the help of B3LYP/6-31 G(d) density functional theory method. The optimized geometry clearly demonstrates cyclohexanone ring chair conformation is changed into half-chair conformation. The shortening of C-H bond length and blue shifting of the CH stretching wavenumber suggest the existence of improper weak C-H***O hydrogen bonding, which is confirmed by the natural bond orbital analysis. The Mulliken population analysis on atomic charges and the HOMO-LUMO energy are also calculated.

  7. Experimental and DFT studies of (E)-2-[2-(2,6-dichlorophenyl)ethenyl]-8-hydroxyquinoline: electronic and vibrational properties.

    PubMed

    Sun, Wenqi; Yuan, Guozan; Liu, Jingxin; Ma, Li; Liu, Chengbu

    2013-04-01

    The title molecule (E)-2-[2-(2,6-dichlorophenyl)ethenyl]-8-hydroxyquinoline (DPEQ) was synthesized and characterized by FT-IR, UV-vis, NMR spectroscopy. The molecular geometry, vibrational frequencies and gauge independent atomic orbital (GIAO) 1H and 13C NMR chemical shift values of the compound in the ground state have been calculated by using the density functional theory (DFT) method. All the assignments of the theoretical frequencies were performed by potential energy distributions using VEDA 4 program. The calculated results indicate that the theoretical vibrational frequencies, 1H and 13C NMR chemical shift values show good agreement with experimental data. The electronic properties like UV-vis spectral analysis and HOMO-LUMO analysis of DPEQ have been reported and compared with experimental data. Information about the size, shape, charge density distribution and site of chemical reactivity of the molecule has been obtained by mapping electron density isosurface with molecular electrostatic potential (MEP).

  8. Experimental and DFT studies of (E)-2-[2-(2,6-dichlorophenyl)ethenyl]-8-hydroxyquinoline: Electronic and vibrational properties

    NASA Astrophysics Data System (ADS)

    Sun, Wenqi; Yuan, Guozan; Liu, Jingxin; Ma, Li; Liu, Chengbu

    2013-04-01

    The title molecule (E)-2-[2-(2,6-dichlorophenyl)ethenyl]-8-hydroxyquinoline (DPEQ) was synthesized and characterized by FT-IR, UV-vis, NMR spectroscopy. The molecular geometry, vibrational frequencies and gauge independent atomic orbital (GIAO) 1H and 13C NMR chemical shift values of the compound in the ground state have been calculated by using the density functional theory (DFT) method. All the assignments of the theoretical frequencies were performed by potential energy distributions using VEDA 4 program. The calculated results indicate that the theoretical vibrational frequencies, 1H and 13C NMR chemical shift values show good agreement with experimental data. The electronic properties like UV-vis spectral analysis and HOMO-LUMO analysis of DPEQ have been reported and compared with experimental data. Information about the size, shape, charge density distribution and site of chemical reactivity of the molecule has been obtained by mapping electron density isosurface with molecular electrostatic potential (MEP).

  9. Tin(IV) derivatives of 2,6-pyridinedicarboxylate: A 119Sn Mössbauer spectroscopic investigation

    NASA Astrophysics Data System (ADS)

    Costa, Luiz C. M.; Maia, José Roberto da S.; de Lima, Geraldo M.; Ardisson, José D.

    2006-02-01

    A series of organotin(IV) derivatives of 2,6-pyridinedicarboxylate has been investigated by Mössbauer spectroscopy in order to elucidate aspects concerning bonding and structural features in the solid state. A geometrical pattern of five-fold coordination at the metal centre has been revealed for SnCl 3Bu and SnClBu 3 derivatives. Trans stereochemistry for the butyl and vinyl groups of SnCl 2Bu 2 and SnCl 2(Vin) 2 derivatives has also been identified by this method. The isomer shift for the divinyl derivative is concurrent to a 7-coordinate metal centre contrasting to that for the dibutyl one. Although there is a discrepancy in isomer shift between these compounds, both have seven-fold coordination at the Sn(IV) nucleus. The resulting data has given evidence that 2,6-pyridinedicarboxylate is acting as a tridentate ligand through pyridil and carbolxylate moiety to all derivatives except for SnClBu 3. For the latter, the coordination mode occurs via carboxylate groups. The overall data support distorted geometrical pattern to all complexes in solid state.

  10. Porous polymer monoliths: Preparation of sorbent materials with high-surface areas and controlled surface chemistry for high-throughput, online, solid-phase extraction of polar organic compounds

    SciTech Connect

    Xie, S.; Svec, F.; Frechet, J.M.J.

    1998-12-01

    Porous monolithic materials with high surface areas have been prepared from commercial 80% divinylbenzene. The pore properties of these materials are controlled by the type and composition of the porogenic solvent and by the percentage of cross-linking monomer (divinylbenzene) in the polymerization mixture. Surface area was found to increase with the divinylbenzene content of the monolith. Using high-grade divinylbenzene and a suitable porogenic solvent, monolithic materials with specific surface areas as high as 400 m{sup 2}/g yet still permeable to liquids at reasonable back pressure were obtained for the first time. A macroporous material with hydrodynamic properties optimized for solid-phase extraction has been designed and its permeability and adsorption ability was demonstrated by adsorbing phenols at flow velocities that exceed those of current materials by a factor of 30. A unique set of polymerization conditions had to be developed to allow the incorporation of polar 2-hydroxylethyl methacrylate into the hydrophobic nonpolar backbone of the divinylbenzene monolithic material. This improves wettability while high-flow properties are maintained and unusually high recoveries of polar compounds are allowed.

  11. Chemical synthesis, crystal structure, vibrational spectroscopy, non-linear optical properties and DFT calculation of bis (2,6-diaminopyridinium) sulfate monohydrate

    NASA Astrophysics Data System (ADS)

    Ben Hassen, Chaouki; Dammak, Thameur; Chniba-Boudjada, Nassira; Mhiri, Tahar; Boujelbene, Mohamed

    2017-01-01

    Single crystals of a new organic inorganic hybrid compound "bis (2,6-diaminopyridinium) sulfate monohydrate [C5H8N3]2SO4·H2O ([2,6-HDAP]2SO4·H2O)" was synthesized by slow evaporation method at room temperature and characterized by X-ray single crystal diffraction, infrared spectroscopy and DFT calculation. The new hybrid compound crystallizes in the orthorhombic system with the non-centro symmetric space group Pna21 and the following parameters a = 14.759(2) Å, b = 7.076 (2) Å and c = 28.159 (2) Å. The atomic arrangement can be described as inorganic chains following the b axis connected with the organic groups by means of Nsbnd H⋯O hydrogen bonds to form 3D network. Antiparallelly π-π stacked 2,6-HDAP cations form molecular columns in the spaces between the chains. The optimized molecular structure, vibrational spectra and the optical properties were calculated by the density functional theory (DFT) method using the B3LYP function with the LanL2DV basis set. The wavenumber calculated are in good agreement with the observed frequency values. The calculated hyperpolarizability βtot is about 4.5 times more than that of the reference crystal KDP. Hence, the large β value shows that the title compound is an attractive object for future studies of nonlinear optical properties.

  12. Synthesis, characterization, computational calculation and biological studies of some 2,6-diaryl-1-(prop-2-yn-1-yl)piperidin-4-one oxime derivatives

    NASA Astrophysics Data System (ADS)

    Sundararajan, G.; Rajaraman, D.; Srinivasan, T.; Velmurugan, D.; Krishnasamy, K.

    2015-03-01

    A new series of 2,6-diaryl-1-(prop-2-yn-1-yl)piperidin-4-one oximes (17-24) were designed and synthesized from 2,6-diarylpiperidin-4-one oximes (9-16) with propargyl bromide. Unambiguous structural elucidation has been carried out by investigating IR, NMR (1H, 13C, 1H-1H COSY and HSQC), mass spectral techniques and theoretical (DFT) calculations. Further, crystal structure of compound 17 was evaluated by single crystal X-ray diffraction analysis. Single crystal X-ray structural analysis of compound 17 evidenced that the configuration about Cdbnd N double bond is syn to C-5 carbon (E-form). The existence of chair conformation was further confirmed by theoretical DFT calculation. All the synthesized compounds were screened for in vitro antimicrobial activity against a panel of selected bacterial and fungal strains using Ciprofloxacin and Ketoconazole as standards. The minimum inhibition concentration (MIC) results revealed that most of the 2,6-diaryl-1-(prop-2-yn-1-yl)piperidin-4-one oximes (17, 19, 20 and 23) exhibited better activity against the selected bacterial and fungal strains.

  13. Aminoalkyl Derivatives of 8-Alkoxypurine-2,6-diones: Multifunctional 5-HT1A /5-HT7 Receptor Ligands and PDE Inhibitors with Antidepressant Activity.

    PubMed

    Chłoń-Rzepa, Grażyna; Zagórska, Agnieszka; Żmudzki, Paweł; Bucki, Adam; Kołaczkowski, Marcin; Partyka, Anna; Wesołowska, Anna; Kazek, Grzegorz; Głuch-Lutwin, Monika; Siwek, Agata; Starowicz, Gabriela; Pawłowski, Maciej

    2016-12-01

    In the search for potential psychotropic agents, a new series of 3,7-dimethyl- and 1,3-dimethyl-8-alkoxypurine-2,6-dione derivatives of arylpiperazines, perhydroisoquinolines, or tetrahydroisoquinolines with flexible alkylene spacers (5-16 and 21-32) were synthesized and evaluated for 5-HT1A /5-HT7 receptor affinities as well as PDE4B1 and PDE10A inhibitory properties. The 1-(4-(4-(2-hydroxyphenyl)piperazin-1-yl)butyl)-3,7-dimethyl-8-propoxypurine-2,6-dione (16) and 7-(2-hydroxyphenyl)piperazinylalkyl-1,3-dimethyl-8-ethoxypurine-2,6-diones (31 and 32) as potent dual 5-HT1A /5-HT7 receptor ligands with antagonistic activity produced an antidepressant-like effect in the forced swim test in mice. This effect was similar to that produced by citalopram. All the tested compounds were stronger phosphodiesterase isoenzyme inhibitors than theophylline and theobromine. The most potent compounds, 15 and 16, were characterized by 51 and 52% inhibition, respectively, of PDE4B1 activity at a concentration of 10(-5)  M. Concerning the above findings, it may be assumed that the inhibition of PDE4B1 may impact on the signal strength and specificity resulting from antagonism toward the 5-HT1 and 5-HT7 receptors, especially in the case of compounds 15 and 16. This dual receptor and enzyme binding mode was analyzed and explained via molecular modeling studies.

  14. [Analysis of 2,4-dibromophenol and 2,6-dibromophenol in phenolic-smelling flatfish].

    PubMed

    Tanaka, Yasuo; Takahashi, Kyoko; Hosoi, Shiro; Hidaka, Toshio; Nakazawa, Hiroyuki

    2009-12-01

    A simple analytical method for dibromophenols (DBPs) in flatfiish was developed. 2,4-DBP and 2,6-DBP were extracted from a sample with acetone and n-hexane, cleaned up by treatment with conc. sulfuric acid and concentrated under a stream of nitrogen gas. The resulting extract was subjected to GC/MS. The recoveries of 2,4-DBP and 2,6-DBP were 89.4-96.5% and 81.4-86.2%, respectively, indicating that this method is useful for analysis of 2,4-DBP and 2,6-DBP. In the phenolic-smelling flatfish, 2,6-DBP was detected at the levels of 0.10 microg/g and 0.01 microg/g in skin and muscle, respectively, and 2,4-DBP was detected at the level of 0.02 microg/g in skin.

  15. Aerobic Degradation of Dinitrotoluenes and Pathway for Bacterial Degradation of 2,6-Dinitrotoluene

    PubMed Central

    Nishino, Shirley F.; Paoli, George C.; Spain, Jim C.

    2000-01-01

    An oxidative pathway for the mineralization of 2,4-dinitrotoluene (2,4-DNT) by Burkholderia sp. strain DNT has been reported previously. We report here the isolation of additional strains with the ability to mineralize 2,4-DNT by the same pathway and the isolation and characterization of bacterial strains that mineralize 2,6-dinitrotoluene (2,6-DNT) by a different pathway. Burkholderia cepacia strain JS850 and Hydrogenophaga palleronii strain JS863 grew on 2,6-DNT as the sole source of carbon and nitrogen. The initial steps in the pathway for degradation of 2,6-DNT were determined by simultaneous induction, enzyme assays, and identification of metabolites through mass spectroscopy and nuclear magnetic resonance. 2,6-DNT was converted to 3-methyl-4-nitrocatechol by a dioxygenation reaction accompanied by the release of nitrite. 3-Methyl-4-nitrocatechol was the substrate for extradiol ring cleavage yielding 2-hydroxy-5-nitro-6-oxohepta-2,4-dienoic acid, which was converted to 2-hydroxy-5-nitropenta-2,4-dienoic acid. 2,4-DNT-degrading strains also converted 2,6-DNT to 3-methyl-4-nitrocatechol but did not metabolize the 3-methyl-4-nitrocatechol. Although 2,6-DNT prevented the degradation of 2,4-DNT by 2,4-DNT-degrading strains, the effect was not the result of inhibition of 2,4-DNT dioxygenase by 2,6-DNT or of 4-methyl-5-nitrocatechol monooxygenase by 3-methyl-4-nitrocatechol. PMID:10788393

  16. Directed functionalization of 1,2-dihydropyridines: stereoselective synthesis of 2,6-disubstituted piperidines.

    PubMed

    Pelletier, Guillaume; Constantineau-Forget, Léa; Charette, André B

    2014-07-04

    A practical and highly stereoselective approach to access 2,6-disubstituted piperidines using an amidine auxiliary is reported. Following the diastereoselective addition of Grignard reagents at the 2-position of an activated pyridinium salt, the amidine group directs a regioselective metalation at the 6-position, enabling further functionalization. A subsequent electrophilic quench or a Negishi cross-coupling could be performed, resulting in 2,6-disubstituted dihydropyridines. These were reduced to the saturated piperidine rings with high diastereoselectivity.

  17. Overexpression of α-2,6 sialyltransferase stimulates propagation of human influenza viruses in Vero cells.

    PubMed

    Li, N; Qi, Y; Zhang, F Y; Yu, X H; Wu, Y G; Chen, Y; Jiang, C L; Kong, W

    2011-01-01

    Human influenza viruses are major concern as the leading cause of global pandemics. In infecting cells, they preferentially bind to sialyloligosaccharides containing terminal N-acetyl sialic acid linked to galactose by an α-2,6-linkage (NeuAcα2,6Gal). The amount of NeuAcα2,6Gal in Vero cells, which are predominantly used for production of influenza vaccines over the past 30 years, may not be as high as that in epithelial cells of human respiratory tract, what leads to the suboptimal virus growth in Vero cells. In this study, we stably transfected Vero cells with cDNA of human α-2,6-sialyltransferase (SIAT1), an enzyme catalyzing α-2,6-sialylation of galactose on glycoproteins. Overexpression of SIAT1 in the transfected Vero cells (Vero-SIAT1 cells) was confirmed by Western blot analysis and immunofluorescence microscopy. Vero-SIAT1 cells expressed 7 times higher amounts of NeuAcα2,6Gal, but 3 times lower amounts of NeuAcα2,3Gal as compared to parental Vero cells. Furthermore, the influenza viruses A (H1N1 and H3N2) and B grew in Vero-SIAT1 cells to the higher titers than in Vero cells. Taken together, these results imply that Vero-SIAT1 cells are useful not only for the propagation of human influenza viruses, but also for the preparation of influenza vaccines.

  18. Devices for collecting chemical compounds

    DOEpatents

    Scott, Jill R; Groenewold, Gary S

    2013-12-24

    A device for sampling chemical compounds from fixed surfaces and related methods are disclosed. The device may include a vacuum source, a chamber and a sorbent material. The device may utilize vacuum extraction to volatilize the chemical compounds from a fixed surface so that they may be sorbed by the sorbent material. The sorbent material may then be analyzed using conventional thermal desorption/gas chromatography/mass spectrometry (TD/GC/MS) instrumentation to determine presence of the chemical compounds. The methods may include detecting release and presence of one or more chemical compounds and determining the efficacy of decontamination. The device may be useful in collection and analysis of a variety of chemical compounds, such as residual chemical warfare agents, chemical attribution signatures and toxic industrial chemicals.

  19. Multipurpose Compound

    NASA Technical Reports Server (NTRS)

    1983-01-01

    Specially formulated derivatives of an unusual basic compound known as Alcide may be the answer to effective treatment and prevention of the disease bovine mastitis, a bacterial inflammation of a cow's mammary gland that results in loss of milk production and in extreme cases, death. Manufactured by Alcide Corporation the Alcide compound has killed all tested bacteria, virus and fungi, shortly after contact, with minimal toxic effects on humans or animals. Alcide Corporation credits the existence of the mastitis treatment/prevention products to assistance provided the company by NERAC, Inc.

  20. Numerical Modeling and Experimental Validation by Calorimetric Detection of Energetic Materials Using Thermal Bimorph Microcantilever Array: A Case Study on Sensing Vapors of Volatile Organic Compounds (VOCs)

    PubMed Central

    Kang, Seok-Won; Fragala, Joe; Banerjee, Debjyoti

    2015-01-01

    Bi-layer (Au-Si3N4) microcantilevers fabricated in an array were used to detect vapors of energetic materials such as explosives under ambient conditions. The changes in the bending response of each thermal bimorph (i.e., microcantilever) with changes in actuation currents were experimentally monitored by measuring the angle of the reflected ray from a laser source used to illuminate the gold nanocoating on the surface of silicon nitride microcantilevers in the absence and presence of a designated combustible species. Experiments were performed to determine the signature response of this nano-calorimeter platform for each explosive material considered for this study. Numerical modeling was performed to predict the bending response of the microcantilevers for various explosive materials, species concentrations, and actuation currents. The experimental validation of the numerical predictions demonstrated that in the presence of different explosive or combustible materials, the microcantilevers exhibited unique trends in their bending responses with increasing values of the actuation current. PMID:26334276

  1. Hyperpolarizable compounds and devices fabricated therefrom

    DOEpatents

    Therien, Michael J.; DiMagno, Stephen G.

    1998-01-01

    Substituted compounds having relatively large molecular first order hyperpolarizabilities are provided, along with devices and materials containing them. In general, the compounds bear electron-donating and electron-withdrawing chemical substituents on a polyheterocyclic core.

  2. Hyperpolarizable compounds and devices fabricated therefrom

    DOEpatents

    Therien, M.J.; DiMagno, S.G.

    1998-07-21

    Substituted compounds having relatively large molecular first order hyperpolarizabilities are provided, along with devices and materials containing them. In general, the compounds bear electron-donating and electron-withdrawing chemical substituents on a polyheterocyclic core. 13 figs.

  3. Lack of fructose 2,6-bisphosphate compromises photosynthesis and growth in Arabidopsis in fluctuating environments.

    PubMed

    McCormick, Alistair J; Kruger, Nicholas J

    2015-03-01

    The balance between carbon assimilation, storage and utilisation during photosynthesis is dependent on partitioning of photoassimilate between starch and sucrose, and varies in response to changes in the environment. However, the extent to which the capacity to modulate carbon partitioning rapidly through short-term allosteric regulation may contribute to plant performance is unknown. Here we examine the physiological role of fructose 2,6-bisphosphate (Fru-2,6-P2 ) during photosynthesis, growth and reproduction in Arabidopsis thaliana (L.). In leaves this signal metabolite contributes to coordination of carbon assimilation and partitioning during photosynthesis by allosterically modulating the activity of cytosolic fructose-1,6-bisphosphatase. Three independent T-DNA insertional mutant lines deficient in 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase (F2KP), the bifunctional enzyme responsible for both the synthesis and degradation of Fru-2,6-P2 , lack Fru-2,6-P2 . These plants have normal steady-state rates of photosynthesis, but exhibit increased partitioning of photoassimilate into sucrose and have delayed photosynthetic induction kinetics. The F2KP-deficient plants grow normally in constant environments, but show reduced growth and seed yields relative to wildtype plants in fluctuating light and/or temperature. We conclude that Fru-2,6-P2 is required for optimum regulation of photosynthetic carbon metabolism under variable growth conditions. These analyses suggest that the capacity of Fru-2,6-P2 to modulate partitioning of photoassimilate is an important determinant of growth and fitness in natural environments.

  4. Reduced cardiac fructose 2,6 bisphosphate increases hypertrophy and decreases glycolysis following aortic constriction.

    PubMed

    Wang, Jianxun; Xu, Jianxiang; Wang, Qianwen; Brainard, Robert E; Watson, Lewis J; Jones, Steven P; Epstein, Paul N

    2013-01-01

    This study was designed to test whether reduced levels of cardiac fructose-2,6-bisphosphate (F-2,6-P(2)) exacerbates cardiac damage in response to pressure overload. F-2,6-P(2) is a positive regulator of the glycolytic enzyme phosphofructokinase. Normal and Mb transgenic mice were subject to transverse aortic constriction (TAC) or sham surgery. Mb transgenic mice have reduced F-2,6-P(2) levels, due to cardiac expression of a transgene for a mutant, kinase deficient form of the enzyme 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase (PFK-2) which controls the level of F-2,6-P(2). Thirteen weeks following TAC surgery, glycolysis was elevated in FVB, but not in Mb, hearts. Mb hearts were markedly more sensitive to TAC induced damage. Echocardiography revealed lower fractional shortening in Mb-TAC mice as well as larger left ventricular end diastolic and end systolic diameters. Cardiac hypertrophy and pulmonary congestion were more severe in Mb-TAC mice as indicated by the ratios of heart and lung weight to tibia length. Expression of α-MHC RNA was reduced more in Mb-TAC hearts than in FVB-TAC hearts. TAC produced a much greater increase in fibrosis of Mb hearts and this was accompanied by 5-fold more collagen 1 RNA expression in Mb-TAC versus FVB-TAC hearts. Mb-TAC hearts had the lowest phosphocreatine to ATP ratio and the most oxidative stress as indicated by higher cardiac content of 4-hydroxynonenal protein adducts. These results indicate that the heart's capacity to increase F-2,6-P(2) during pressure overload elevates glycolysis which is beneficial for reducing pressure overload induced cardiac hypertrophy, dysfunction and fibrosis.

  5. Organochlorine compounds in human breast fat from deceased with and without breast cancer and in a biopsy material from newly diagnosed patients undergoing breast surgery

    SciTech Connect

    Unger, M.; Kiaer, H.; Blichert-Toft, M.; Olsen, J.; Clausen, J.

    1984-06-01

    Epidemiological studies have related the incidence of mammary cancer to the dietary intake of fat and/or meat. Since organochlorine compounds (e.g., polychlorinated biphenyls (PCB) and DDT (and its metabolite DDE)) are accumulated in the adipose tissue it was tempting to suggest a relationship between levels of PCB and DDT (i.e., DDT + DDE) in breast fat tissue and the occurrence of mammary cancer. To elucidate this theory, the organochlorine levels of 14 breast fat tissue samples from breast cancer patients and similar samples from 18 decreased mammary cancer patient were compared to that of 21 similar samples from noncancer patients and finally to adipose tissue samples from 35 non-cancer autopsy specimens. No significant differences were traced. Thus it seems that the accumulation of PCB and DDT measured in breast fat tissue do not relate to the occurrence of mammary cancer.

  6. Pyridine-2,6-bis(thiocarboxylic acid) produced by Pseudomonas stutzeri KC reduces and precipitates selenium and tellurium oxyanions.

    PubMed

    Zawadzka, Anna M; Crawford, Ronald L; Paszczynski, Andrzej J

    2006-05-01

    The siderophore of Pseudomonas stutzeri KC, pyridine-2,6-bis(thiocarboxylic acid) (pdtc), is shown to detoxify selenium and tellurium oxyanions in bacterial cultures. A mechanism for pdtc's detoxification of tellurite and selenite is proposed. The mechanism is based upon determination using mass spectrometry and energy-dispersive X-ray spectrometry of the chemical structures of compounds formed during initial reactions of tellurite and selenite with pdtc. Selenite and tellurite are reduced by pdtc or its hydrolysis product H(2)S, forming zero-valent pdtc selenides and pdtc tellurides that precipitate from solution. These insoluble compounds then hydrolyze, releasing nanometer-sized particles of elemental selenium or tellurium. Electron microscopy studies showed both extracellular precipitation and internal deposition of these metalloids by bacterial cells. The precipitates formed with synthetic pdtc were similar to those formed in pdtc-producing cultures of P. stutzeri KC. Culture filtrates of P. stutzeri KC containing pdtc were also active in removing selenite and precipitating elemental selenium and tellurium. The pdtc-producing wild-type strain KC conferred higher tolerance against selenite and tellurite toxicity than a pdtc-negative mutant strain, CTN1. These observations support the hypothesis that pdtc not only functions as a siderophore but also is involved in an initial line of defense against toxicity from various metals and metalloids.

  7. Antiviral treatment of feline immunodeficiency virus-infected cats with (R)-9-(2-phosphonylmethoxypropyl)-2,6-diaminopurine.

    PubMed

    Taffin, Elien; Paepe, Dominique; Goris, Nesya; Auwerx, Joeri; Debille, Mariella; Neyts, Johan; Van de Maele, Isabel; Daminet, Sylvie

    2015-02-01

    Feline immunodeficiency virus (FIV), the causative agent of an acquired immunodeficiency syndrome in cats (feline AIDS), is a ubiquitous health threat to the domestic and feral cat population, also triggering disease in wild animals. No registered antiviral compounds are currently available to treat FIV-infected cats. Several human antiviral drugs have been used experimentally in cats, but not without the development of serious adverse effects. Here we report on the treatment of six naturally FIV-infected cats, suffering from moderate to severe disease, with the antiretroviral compound (R)-9-(2-phosphonylmethoxypropyl)-2,6-diaminopurine ([R]-PMPDAP), a close analogue of tenofovir, a widely prescribed anti-HIV drug in human medicine. An improvement in the average Karnofsky score (pretreatment 33.2 ± 9.4%, post-treatment 65±12.3%), some laboratory parameters (ie, serum amyloid A and gammaglobulins) and a decrease of FIV viral load in plasma were noted in most cats. The role of concurrent medication in ameliorating the Karnofsky score, as well as the possible development of haematological side effects, are discussed. Side effects, when noted, appeared mild and reversible upon cessation of treatment. Although strong conclusions cannot be drawn owing to the small number of patients and lack of a placebo-treated control group, the activity of (R)-PMPDAP, as observed here, warrants further investigation.

  8. Ferromagnetic interactions and slow magnetic relaxation behaviors of two lanthanide coordination polymers bridged by 2,6-naphthalenedicarboxylate ligand

    NASA Astrophysics Data System (ADS)

    Fang, Ming; Li, Xiuhua; Cui, Ping; Zhao, Bin

    2015-03-01

    Two lanthanide-based frameworks: {Ln(phen)(NDA)1.5(H2O)}n (Ln=Gd(1), NDA=2,6-naphthalenedicarboxylate anion, phen=1,10-phenanthroline), and {[Dy(phen)(NDA)1.5]·0.5H2NDA}n (2) were structurally and magnetically characterized. Compound 1 exhibits 2D layer structure, belonging to the triclinic system with space group P-1, while compound 2 features a 3D framework with space group P-1. The magnetic studies revealed that ferromagnetic coupling existed between adjacent lanthanide ions in 1 and 2, and frequency-dependence out-of-phase signals in the measurement of alternate-current susceptibilities were observed for 2, albeit without reaching the characteristic maxima above 2 K, implying slow magnetic relaxation behavior in 2. After the application of a dc field, good peak shapes of ac signal were obtained and got the energy barrier ΔE/kB=29 K and the pre-exponential factor τ0=4.47×10-7 s at 2000 Oe field; and when the dc field was in 5000 Oe, giving ΔE/kB=40 K and τ0=2.82×10-6.

  9. Perfluorinated Compounds

    EPA Science Inventory

    Perfluorinated compounds such as the perfluoroalkyl acids (PFAAs) and their derivatives are important man-made chemicals that have wide consumer and industrial applications. They are relatively contemporary chemicals, being in use only since the 1950s, and until recently, have be...

  10. Voltammetric Analysis of Ordnance Materials. Part 1. Detection and Quantitation of Nitrate Esters and Various Nitro Compounds in Water by Voltammetry

    DTIC Science & Technology

    1984-04-01

    facilities. Of particular concern to the Navy is 1,2- propylene glycol dinitrate (PGDN), the principal constituent of Otto fuel. Other materials of...Determination of Propylene Glycol Dinitrate, by Walter G. Cox, Newport, R. I., NUSC, December 1972. (NUSC TM SB322-4546-72, publication UNCLASSIFIED.) NWC...the solution during the actual measurements. :’ ^ M. H. Miles and D. A. Fine. "The Reduction of Propylene Glycol Dinitrate and Other Related

  11. Isomers and Conformers of H(NH₂BH₂)(n)H Oligomers: Understanding the Geometries and Electronic Structure of Boron-Nitrogen-Hydrogen Compounds as Potential Hydrogen Storage Materials

    SciTech Connect

    Li, Jun; Kathmann, Shawn M.; Schenter, Gregory K.; Gutowski, Maciej S.

    2007-02-07

    Boron-nitrogen-hydrogen (BNHx) materials are polar analogs of hydrocarbons with potential applications as media for hydrogen storage. As H(NH₂BH₂)nH oligomers result from dehydrogenation of NH₃BH₃ and NH₄BH₄ materials, understanding the geometries, stabilities, and electronic structure of these oligomers is essential for developing chemical methods of hydrogen release and regeneration of the BNHx-based hydrogen storage materials. In this work we have performed computational modeling on the H(NH₂BH₂)nH (n = 1 – 6) oligomers using density functional theory (DFT). We have investigated linear chain structures and the stabilizing effects of coiling, biradicalization, and branching through Car-Parrinello molecular dynamics simulations and geometry optimizations. We find that the zig-zag linear oligomers are unstable with respect to the coiled, square-wave chain, and branched structures, with the coiled structures being the most stable. Dihydrogen bonding in oligomers, where protic Hδ⁺(N) hydrogens interact with hydridic Hδ⁻(B) hydrogens, plays a crucial role in stabilizing different isomers and conformers. The results are consistent with structures of products that are seen in experimental NMR studies of dehydrogenated ammonia borane.

  12. Fluorescence of poly[2,6-(4-phenylquinoline)] and its blends

    NASA Astrophysics Data System (ADS)

    Lin, Hung-Sheng

    Optical absorption measurements and photoluminescence spectroscopy have been carried out on a class of nitrogen-containing pi-conjugated polymers which can be used as active materials in light emitting diodes. In this dissertation, Poly [2,6-(4-phenylquinoline)] (PPQ) was used as a model system to demonstrate that optical properties could be manipulated by inducing morphology changes in various PPQ-blends as well as by solvent interactions with the pi-conjugated backbone of the PPQ. It is shown that by controlling the preparation conditions, adding small molecules, and/or blending with other interactive polymers, the of the absorption and/or emission could be altered. Furthermore, it was found that both doping and chain packing may have important effects on the energy gap between the ground state and the excited state. There are two major peaks in the UV absorption spectrum of the PPQ. One peak is assigned to the phenyl group side chain, whereas the other one reflects the PPQ backbone, whose absorption has been illustrated to be dependent on experimental conditions. The position of the major photoluminescence emission peak was found to be influenced by (1) the nature of the solvent and the doping agents used, (2) different processing methods, and (3) blending with photo-inactive polymers such as Poly(vinyl alcohol) (PVA), Poly(ethylene oxide) (PEO), Poly(acrylic acid)(PAA), Sulfonic polystyrene (SPS), etc. These factors singly or in combination contribute to the shifting of the emission peak. In a polymer blend, the strength of the enthalpic interaction between its components determines the spatial separation of the polymers, which results in different morphologies in the blend, and in turn, different optical properties of the blend. Since the emission from a blend depends on its morphological dispersion, optical studies of polymer blends first involve control of morphologies in these blends. The morphologies of polymer blends have been studied by using Scanning

  13. A V-shaped ligand 2,6-bis(2-benzimidazolyl)pyridine and its picrate Mn(II) complex: synthesis, crystal structure and DNA-binding properties.

    PubMed

    Wu, Huilu; Huang, Xingcai; Yuan, Jingkun; Kou, Fan; Jia, Fei; Liu, Bin; Wang, Kaitong

    2010-11-01

    A V-shaped ligand 2,6-bis(2-benzimidazolyl)pyridine (bbp) and its picrate Mn(II) complex have been synthesized and characterized by elemental analysis, molecular conductivities, (1)H NMR, IR, UV-vis spectra and X-ray single crystal diffraction. The crystal structure of [Mn(bbp)(2)](pic)(2)·2DMF is six-coordinated forming a distorted octahedron. The DNA-binding properties of the two compounds were investigated by electronic absorption spectra, fluorescence spectra and viscosity measurements. The experimental results suggest that the two compounds bind to DNA in an intercalation mode. The main reason of the DNA-binding behaviors may be the large coplanar aromatic rings in the V-shaped ligand. As compared to the DNA-binding affinities of the two compounds, the Mn(II) complex is stronger than bbp. This may be due to the V-shaped angle changed.

  14. Synthesis and characterization of bis[N‧-(4-carboxybenzylidene)]-pyridine-2,6-dicarbohydrazide: Colorimetric and fluorometric modulation in presence of F- ions

    NASA Astrophysics Data System (ADS)

    Sinha, Priti; Srivastava, Ashish Kumar; Mishra, Lallan

    2013-12-01

    A novel organic compound bis[N‧-(4-carboxybenzylidene)]-pyridine-2,6-dicarbohydrazide (L) was synthesized and characterized using spectroscopic and X-ray diffraction techniques. Tetrabutyl ammonium halides [(Bu)4N+X-] X = F, Cl, Br and I were allowed to react separately with a solution of L in DMSO (1 × 10-5 M). The solution of L turned to shining yellow colour in the presence of F- ion only. The binding properties have been studied using absorption, emission and 1H NMR titrations. Theoretical studies on compound L and compound L + X- (X = F, Cl and Br) in DMSO medium were carried out using density functional theory (DFT) at the B3LYP/6-31G(d,p)/6-31G+(d,p) level. The theoretical calculations agreed to the experimental results.

  15. Synthesis, antibacterial and antimycobacterial activities of some new 4-aryl/heteroaryl-2,6-dimethyl-3,5-bis-N-(aryl)-carbamoyl-1,4-dihydropyridines.

    PubMed

    Sirisha, Kalam; Bikshapathi, Darna; Achaiah, Garlapati; Reddy, Vanga Malla

    2011-05-01

    A novel class of 4-aryl/heteroaryl-2,6-dimethyl-3,5-bis-N-(phenyl/substituted phenyl)-carbamoyl-1,4-dihydropyridines has been synthesized by simple, economical and eco-friendly, modified Hantzsch condensation reaction making use of N-arylacetoacetamides, aryl or heteroaryl aldehydes and ammonium acetate. The newly synthesized compounds were characterized by their spectral (IR, 1H NMR, Mass), elemental analyses data and evaluated for in vitro antitubercular activity against Mycobacterium tuberculosis H37Rv ATCC 27294 and antibacterial activity against different Gram +ve and Gram -ve bacteria. The preliminary screening results revealed that some of the compounds possess promising antimicrobial activity. Amongst the new series of compounds, 6m containing pyrrolyl and 4-methylphenyl groups and 6r possessing 2-pyridyl and 2-methylphenyl groups were found to exhibit a significant antitubercular activity (MIC=12.5-25 μg/mL) in comparison with the first line drug pyrazinamide.

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

    SciTech Connect

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

    2015-06-24

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

  17. Polishing compound for plastic surfaces

    DOEpatents

    Stowell, M.S.

    1995-08-22

    A polishing compound for plastic surfaces is disclosed. The compound contains by weight approximately 4 to 17 parts at least one petroleum distillate lubricant, 1 to 6 parts mineral spirits, 2.5 to 15 parts abrasive particles, and 2.5 to 10 parts water. The abrasive is tripoli or a similar material that contains fine particles silica. Preferably, most of the abrasive particles are less than approximately 10 microns, more preferably less than approximately 5 microns in size. The compound is used on PLEXIGLAS{trademark}, LEXAN{trademark}, LUCITE{trademark}, polyvinyl chloride (PVC) and similar plastic materials whenever a smooth, clear polished surface is desired. 5 figs.

  18. Polishing compound for plastic surfaces

    DOEpatents

    Stowell, M.S.

    1993-01-01

    A polishing compound for plastic surfaces is disclosed. The compound contains by weight approximately 4 to 17 parts at least one petroleum distillate lubricant, 1 to 6 parts mineral spirits, 2.5 to 15 parts abrasive particles, and 2.5 to 10 parts water. The abrasive is tripoli or a similar material that contains colloidal silica. Preferably, most of the abrasive particles are less than approximately 10 microns, more preferably less than approximately 5 microns in size. The compound is used on PLEXIGLAS{sup TM}, LEXAN{sup TM}, LUCITE{sup TM}, polyvinyl chloride (PVC) and similar plastic materials whenever a smooth, clear polished surface is desired.

  19. Polishing compound for plastic surfaces

    DOEpatents

    Stowell, Michael S.

    1995-01-01

    A polishing compound for plastic surfaces. The compound contains by weight approximately 4 to 17 parts at least one petroleum distillate lubricant, 1 to 6 parts mineral spirits, 2.5 to 15 parts abrasive particles, and 2.5 to 10 parts water. The abrasive is tripoli or a similar material that contains fine particles silica. Preferably, most of the abrasive particles are less than approximately 10 microns, more preferably less than approximately 5 microns in size. The compound is used on PLEXIGLAS.TM., LEXAN.TM., LUCITE.TM., polyvinyl chloride (PVC) and similar plastic materials whenever a smooth, clear polished surface is desired.

  20. Polymer of phosphonylmethyl-2,4- and -2,6-diamino benzene and polyfunctional monomer

    NASA Technical Reports Server (NTRS)

    Mikroyannidis, J. A. (Inventor); Kourtides, D. A. (Inventor)

    1986-01-01

    A phosphonyl methyl benzene is prepared by nitration to produce a 2,4-dinitro phosphonyl methyl benzene, which is then reduced to a diamino compound. The diamino compound is then used to cure a polymerizable monomer. The diamino compound may be polymerized with polyfunctional epoxides to produce heat and fire resistant polymer structures for making flame and fire resistant polymer structures such as for aircraft secondary structures.

  1. Magnesium compounds

    USGS Publications Warehouse

    Kramer, D.A.

    2003-01-01

    Seawater and natural brines accounted for about 60 percent of U.S. magnesium compounds production during 2002. Dead-burned and caustic-calcined magnesias were recovered from seawater by Premier Chemicals in Florida. They were also recovered from well brines in Michigan by Dow Chemical, Martin Marietta Magnesia Specialties and Rohm & Haas. And they were recovered from magnesite in Nevada by Premier Chemicals.

  2. Magnesium compounds

    USGS Publications Warehouse

    Kramer, D.A.

    2006-01-01

    In 2005, seawater and natural brines accounted for 51% of US magnesium compounds production. World magnesia production was estimated to be 14.5 Mt. Most of the production came from China, North Korea, Russia and Turkey. Although no specific production figures are available, Japan and the United States are estimated to account for almost one-half of the world's capacity from seawater and brines.

  3. RESEARCH ON RELAXATION PROCESSES IN MAGNETIC MATERIALS.

    DTIC Science & Technology

    MAGNETIC PROPERTIES, DIELECTRIC PROPERTIES, FERROMAGNETIC MATERIALS, FERRITES , EUROPIUM COMPOUNDS, GALLIUM COMPOUNDS, OXIDES, DYSPROSIUM, HOLMIUM...GARNET), (* MAGNETIC PROPERTIES, YTTRIUM, CRYSTALS, IRON COMPOUNDS, POROSITY, THEORY, MATHEMATICAL ANALYSIS, SINGLE CRYSTALS, MAGNETIC MATERIALS

  4. Recent advances in high performance poly(lactide): from “green” plasticization to super-tough materials via (reactive) compounding

    PubMed Central

    Kfoury, Georgio; Raquez, Jean-Marie; Hassouna, Fatima; Odent, Jérémy; Toniazzo, Valérie; Ruch, David; Dubois, Philippe

    2013-01-01

    Due to its origin from renewable resources, its biodegradability, and recently, its industrial implementation at low costs, poly(lactide) (PLA) is considered as one of the most promising ecological, bio-sourced and biodegradable plastic materials to potentially and increasingly replace traditional petroleum derived polymers in many commodity and engineering applications. Beside its relatively high rigidity [high tensile strength and modulus compared with many common thermoplastics such as poly(ethylene terephthalate) (PET), high impact poly(styrene) (HIPS) and poly(propylene) (PP)], PLA suffers from an inherent brittleness, which can limit its applications especially where mechanical toughness such as plastic deformation at high impact rates or elongation is required. Therefore, the curve plotting stiffness vs. impact resistance and ductility must be shifted to higher values for PLA-based materials, while being preferably fully bio-based and biodegradable upon the application. This review aims to establish a state of the art focused on the recent progresses and preferably economically viable strategies developed in the literature for significantly improve the mechanical performances of PLA. A particular attention is given to plasticization as well as to impact resistance modification of PLA in the case of (reactive) blending PLA-based systems. PMID:24790960

  5. Variability of Listeria monocytogenes strains in biofilm formation on stainless steel and polystyrene materials and resistance to peracetic acid and quaternary ammonium compounds.

    PubMed

    Poimenidou, Sofia V; Chrysadakou, Marilena; Tzakoniati, Aikaterini; Bikouli, Vasiliki C; Nychas, George-John; Skandamis, Panagiotis N

    2016-11-21

    Listeria monocytogenes is a foodborne pathogen able to tolerate adverse conditions by forming biofilms or by deploying stress resistant mechanisms, and thus manages to survive for long periods in food processing plants. This study sought to investigate the correlation between biofilm forming ability, tolerance to disinfectants and cell surface characteristics of twelve L. monocytogenes strains. The following attributes were evaluated: (i) biofilm formation by crystal violet staining method on polystyrene, and by standard cell enumeration on stainless steel and polystyrene; (ii) hydrophobicity assay using solvents; (iii) minimum inhibitory concentration (MIC) and biofilm eradication concentration (BEC) of peracetic acid (PAA) and quaternary ammonium compounds (QACs), and (iv) resistance to sanitizers (PAA 2000ppm; QACs 500ppm) of biofilms on polystyrene and stainless steel. After 72h of incubation, higher biofilm levels were formed in TSB at 20°C, followed by TSB at 37°C (P=0.087) and diluted TSB 1/10 at both 20 (P=0.005) and 37°C (P=0.004). Cells grown at 30°C to the stationary phase had significant electron donating nature and a low hydrophobicity, while no significant correlation of cell surface properties to biofilm formation was observed. Strains differed in MICPAA and BECPAA by 24- and 15-fold, respectively, while a positive correlation between MICPAA and BECPAA was observed (P=0.02). The MICQACs was positively correlated with the biofilm-forming ability on stainless steel (P=0.03). Regarding the impact of surface type, higher biofilm populations were enumerated on polystyrene than on stainless steel, which were also more tolerant to disinfectants. Among all strains, the greatest biofilm producer was a persistent strain with significant tolerance to QACs. These results may contribute to better understanding of L. monocytogenes behavior and survival on food processing surfaces.

  6. Crystal and mol-ecular structure of meso-2,6-di-bromo-hepta-nedioic acid (meso-2,6-di-bromo-pimelic acid).

    PubMed

    Dirda, Nathaniel D A; Zavalij, Peter Y; Kao, Joseph P Y

    2016-03-01

    The mol-ecular structure of the title compound, C7H10Br2O4, confirms the meso (2R,6S) configuration. In the crystal, mol-ecules are linked by pairs of O-H⋯O=C hydrogen bonds between their terminal carboxyl groups in an R 2 (2)(8) motif, forming extended chains that propagate parallel to the c axis. Adjacent chains are linked by C=O⋯Br halogen bonds.

  7. Electrode materials for rechargeable batteries

    DOEpatents

    Abouimrane, Ali; Amine, Khalil

    2015-04-14

    Selenium or selenium-containing compounds may be used as electroactive materials in electrodes or electrochemical devices. The selenium or selenium-containing compound is mixed with a carbon material.

  8. Microwave Spectrum and Structure of the 2,6-DIFLUOROPYRIDINE-CO_{2} Complex

    NASA Astrophysics Data System (ADS)

    Dewberry, Christopher T.; Mueller, Jessica L.; Marshall, Mark D.; Leung, Helen O.; Leopold, Kenneth R.

    2013-06-01

    The microwave spectrum of the weakly bound complex formed from 2,6-difluoropyridine and CO_{2} has been obtained using the Amherst broadband microwave spectrometer. Preliminary analysis indicates a structure in which the nitrogen of the 2,6-difluoropyridine is directed toward the carbon of the CO_{2}. However, unlike the related complex pyridine-CO_{2}, which is planar, the CO_{2} is rotated out of the plane of the heterocycle. The nitrogen-carbon van der Waals distance is 2.916 Å, significantly larger than the 2.7977(64) Å value previously reported for pyridine-CO_{2}. Ab initio calculations at the MP2/6-311++G(2d,2p) level support a nitrogen bound geometry, but indicate an equilibrium structure in which the CO_{2} lies off the C_{2} axis of the 2,6-difluoropyridine. One dimensional discrete variable representation (DVR) calculations using an ab initio potential restricted to rotation of CO_{2} about the C_{2} axis of the difluoropyridine indicate that the complex is in the high-barrier limit to internal rotation and that no splittings due to internal rotation will be observed in the spectrum.

  9. Food: Images of America. Social Studies Unit, Elementary Grades 2-6.

    ERIC Educational Resources Information Center

    Franklin, Edward; And Others

    Designed to accompany an audiovisual filmstrip series devoted to presenting a visual history of life in America, this guide contains an elementary school (grades 2-6) unit on American food over the last century. Using authentic visuals including paintings, advertising, label art, documentary photography, and a movie still, the guide offers…

  10. 21 CFR 178.2550 - 4-Hydroxymethyl-2,6-di-tert-butylphenol.

    Code of Federal Regulations, 2014 CFR

    2014-04-01

    ... 21 Food and Drugs 3 2014-04-01 2014-04-01 false 4-Hydroxymethyl-2,6-di-tert-butylphenol. 178.2550 Section 178.2550 Food and Drugs FOOD AND DRUG ADMINISTRATION, DEPARTMENT OF HEALTH AND HUMAN SERVICES (CONTINUED) INDIRECT FOOD ADDITIVES: ADJUVANTS, PRODUCTION AIDS, AND SANITIZERS Antioxidants and...

  11. Draft Genome Sequence of Pediococcus parvulus 2.6, a Probiotic β-Glucan Producer Strain

    PubMed Central

    Pérez-Ramos, Adrián; Mohedano, M. Luz; Puertas, Ana; Lamontanara, Antonella; Orru, Luigi; Spano, Giuseppe; Capozzi, Vittorio; Dueñas, M. Teresa

    2016-01-01

    We report here the draft genome sequence of the probiotic Pediococcus parvulus 2.6, a lactic acid bacterial strain isolated from ropy cider. The bacterium produces a prebiotic and immunomodulatory exopolysaccharide, and this is the first strain of the P. parvulus species whose genome has been characterized. PMID:27979937

  12. Interaction of 2,6-dimethylpyridine with chloroacetic acid in some aprotic solvents: problem of stoichiometry

    NASA Astrophysics Data System (ADS)

    Dega-Szafran, Z.; Dulewicz, E.; Szafran, M.

    1988-07-01

    Infrared and 1H NMR spectra are reported for mixtures of chloroacetic acid and 2,6-dimethylpyridine with various acid-base ratios (2:1 and from 1:1 to 1:15) in benzene, dichloromethane, and acetonitrile. The pyridine ring stretching vibration bands demonstrate that two species, A sbnd H⋯B and A -⋯H sbnd B +, are present in the investigated solutions. In benzene and dichloromethane some uncomplexed acid is observed in 2:1 and 1:1 mixtures. In acetonitrile a complex between the acid and acetonitrile is formed even when there is a 1:10 mixture of acid and 2,6-dimethylpyridine. Both the chemical shift of hydrogen-bonded protons and the continuous absorption in IR spectra are affected when an excess of base is added to the equimolar mixture of 2,6-dimethylpyridine with chloroacetic acid. This is caused by the presence of the 2:1 complex [B +sbnd H(A -⋯HA)] in the equimolar mixture. The excess of base shifts complexation to the 1:1 acid-base complex. The continuous absorption due to strong hydrogen bonds was separated numerically from that of the skeletal ones due to the 2,6-dimethylpyridine and acid. The observed increase of the extent of proton transfer and the continuous absorption due to changes in solvent polarity is explained by the increasing interaction of the dipole of the hydrogen bond with the reaction field from the environment.

  13. An analysis of the 2.6 - 3.7 micron spectrum of R Dor

    NASA Astrophysics Data System (ADS)

    Ryde, Nils

    2003-04-01

    Here, I present our modelling (Ryde & Eriksson, A&A 2002, 386, 874) of the 2.6 - 3.7 microns spectrum of the red semiregular variable R Doradus observed with the Short-Wavelength Spectrometer on board the Infrared Space Obervatory.

  14. Perspectives of the ROT 54/32/2.6 in astronomy

    NASA Astrophysics Data System (ADS)

    Martin, J. M.; Rosolen, C.

    1995-10-01

    Perspectives for the Radio-Optical Telescope 54/32/2.6 are given for scientific research in radioastronomy. Its characteristics and potential scientific fields are summarized in the frame of the present French-Armenian collaboration. A 3-phase upgrade plan including a detailed technical evaluation of the antenna is presented.

  15. Speech Rhythm of Monolingual and Bilingual Children at age 2;6: Cantonese and English

    ERIC Educational Resources Information Center

    Mok, Peggy P. K.

    2013-01-01

    Previous studies have showed that at age 3;0, monolingual children acquiring rhythmically different languages display distinct rhythmic patterns while the speech rhythm patterns of the languages of bilingual children are more similar. It is unclear whether the same observations can be found for younger children, at 2;6. This study compared five…

  16. Review of the physical and mechanical properties and potential applications of the B2 compound NiAl: Unabridged version of a paper published in International materials review

    NASA Technical Reports Server (NTRS)

    Noebe, Ronald D.; Bowman, Randy R.; Nathal, Michael V.

    1992-01-01

    Considerable work has been performed on NiAl over the last three decades, with an extremely rapid growth in research on this intermetallic occurring in the last few years due to recent interest in this material for electronic and high temperature structural applications. However, many physical properties and the controlling fracture and deformation mechanisms over certain temperature regimes are still in question. Part of this problem lies in the incomplete characterization of many of the alloys previously investigated. Fragmentary data on processing conditions, chemistry, microstructure and the apparent difficulty in accurately measuring composition has made direct comparison between individual studies sometimes tenuous. Therefore, the purpose of this review is to summarize all available mechanical and pertinent physical properties on NiAl, stressing the most recent investigations, in an attempt to understand the behavior of NiAl and its alloys over a broad temperature range.

  17. A Review of Parametric Oscillators and Mixers and an Evaluation of Materials for 2 - 6 micrometer Applications

    DTIC Science & Technology

    1974-07-01

    P.G. Smith, and L.G. Van Uitert, "Continuous 0.532-um Solid-State Source Using Ba2 NaMb 5 01 s, " Appl. Phys. Letters 12, 306 (1968). 5. S.E. Harris ...1968). 14. R.L. Byer, M.K. Oshman, J.F. Young, and S.E. Harris , "Visible CW Parametric Oscillator," Appl. Phys. Letters 13, 109 (1968). IS. J.E...Dye Lasers in Proustitse," Opt, Coumun. 8. 244 (1973). 36. R.W. Wallace and SE. Harris , Electronically Tunable Filter and Dye Laser, AFAL-TR-73-411

  18. Cell surface alpha 2,6 sialylation affects adhesion of breast carcinoma cells.

    PubMed

    Lin, Shaoqiang; Kemmner, Wolfgang; Grigull, Sabine; Schlag, Peter M

    2002-05-15

    Tumor-associated alterations of cell surface glycosylation play a crucial role in the adhesion and metastasis of carcinoma cells. The aim of this study was to examine the effect of alpha 2,6-sialylation on the adhesion properties of breast carcinoma cells. To this end mammary carcinoma cells, MDA-MB-435, were sense-transfected with sialyltransferase ST6Gal-I cDNA or antisense-transfected with a part of the ST6Gal-I sequence. Sense transfectants showed an enhanced ST6Gal-I mRNA expression and enzyme activity and an increased binding of the lectin Sambucus nigra agglutinin (SNA), specific for alpha 2,6-linked sialic acid. Transfection with ST6Gal-I in the antisense direction resulted in less enzyme activity and SNA reactivity. A sense-transfected clone carrying increased amounts of alpha 2,6-linked sialic acid adhered preferentially to collagen IV and showed reduced cell-cell adhesion and enhanced invasion capacity. In contrast, antisense transfection led to less collagen IV adhesion but enhanced homotypic cell-cell adhesion. In another approach, inhibition of ST6Gal-I enzyme activity by application of soluble antisense-oligodeoxynucleotides was studied. Antisense treatment resulted in reduced ST6 mRNA expression and cell surface 2,6-sialylation and significantly decreased collagen IV adhesion. Our results suggest that cell surface alpha 2,6-sialylation contributes to cell-cell and cell-extracellular matrix adhesion of tumor cells. Inhibition of sialytransferase ST6Gal-I by antisense-oligodeoxynucleotides might be a way to reduce the metastatic capacity of carcinoma cells.

  19. Intrinsically radiopaque polyurethanes with chain extender 4,4'-isopropylidenebis [2-(2,6-diiodophenoxy)ethanol] for biomedical applications.

    PubMed

    Dawlee, S; Jayabalan, M

    2015-05-01

    Radiopaque polyurethanes are used for medical applications as it allows post-operative assessment of the biomaterial devices using X-ray. Inherently, radiopaque polyurethanes based on polytetramethylene glycol (PTMG), polypropylene glycol, 4,4'-methylenebis(phenyl isocyanate), and a new iodinated chain extender 4,4'-isopropylidenebis[2-(2,6-diiodophenoxy)ethanol] with flexible spacers were synthesized and characterized. The iodinated polyurethanes were clear, optically transparent, and had high molecular weights. The polyurethanes also possessed excellent radiopacity and high thermal stability. The biocompatibility of the most promising iodinated polyurethane was evaluated both in vitro (cytotoxicity evaluation by direct contact and MTT assay, using L929 mouse fibroblast cells) and in vivo (toxicology studies in rabbits and subcutaneous implantation in rats). The material was nontoxic and well tolerated by the animals. Thus, these radiopaque and transparent polyurethanes are expected to have potential for various biomedical applications.

  20. Complementary pharmacological and toxicological characterization data on the pharmacological profile of N-(2,6-dichlorophenyl)-2-(4-methyl-1-piperidinyl) acetamide.

    PubMed

    Déciga-Campos, Myrna; Navarrete-Vázquez, Gabriel; López-Muñoz, Francisco Javier; Librowski, Tadeusz; Sánchez-Recillas, Amanda; Yañez-Pérez, Victor; Ortiz-Andrade, Rolffy

    2016-09-01

    This text presents complementary data corresponding to pharmacological and toxicological characterization of N-(2,6-dichlorophenyl)-2-(4-methyl-1-piperidinyl)acetamide (LIA) compound. These data support our research article entitled "Pharmacological profile of N-(2,6-dichlorophenyl)-2-(4-methyl-1-piperidinyl)acetamide, a novel analog of lidocaine" Déciga-Campos M., Navarrete-Vázquez G., López-Muñoz F.J., Librowski T., Sánchez-Recillas A., Yañez-Pérez V., Ortiz-Andrade R. (2016) [1]. Toxicity was predicted through the ACD/ToxSuite software and evaluated in vivo using brine shrimp larvae (Artemia salina L.) and mice. Also, we used the micronucleus assay to determine genotoxicity. We used the platform admetSAR to predict absorption properties of LIA and lidocaine.

  1. Transformations of Toxic Metals and Metalloids by Pseudomonas stutzeri Strain KC and its Siderophore Pyridine-2,6-bis(thiocarboxylic acid)

    NASA Astrophysics Data System (ADS)

    Zawadzka, Anna M.; Paszczynski, Andrzej J.; Crawford, Ronald L.

    Pyridine-2,6-bis(thiocarboxylic acid)Pyridine-2,6-bis(thiocarboxylic acid) (pdtc)(pdtc) is a siderophore produced by Pseudomonas stutzeri KCPseudomonas stutzeri KC that plays a role in conditioning the bacterial environment. It serves as a siderophore in solubilizing ferric iron and other micronutrient metals, and as a thiol-containing compound, it reacts with toxic heavy metals and metalloids, reducing metals like Cr(VI), Se(IV), and Te(IV) and precipitating metals as sulfides (e.g., Hg(II), Cd(II), Pb(II), and As(III)), rendering them insoluble and less toxic. Understanding the mechanism by which bacteria use pdtc to interact with metals may contribute to our understanding of metal cycling in the biosphere, and may have potential for use in bioremediationbioremediation of heavy metals.

  2. Novel opioid peptide derived antagonists containing (2S)-2-methyl-3-(2,6-dimethyl-4-carbamoylphenyl)propanoic acid [(2S)-Mdcp].

    PubMed

    Ghosh, Animesh; Luo, Jie; Liu, Chen; Weltrowska, Grazyna; Lemieux, Carole; Chung, Nga N; Lu, Yixin; Schiller, Peter W

    2008-09-25

    A synthesis of the novel tyrosine analogue (2 S)-2-methyl-3-(2,6-dimethyl-4-carbamoylphenyl)propanoic acid [(2 S)-Mdcp] (15) was developed. In (2 S)-Mdcp, the amino and hydroxyl groups of 2',6'-dimethyltyrosine are replaced by a methyl and a carbamoyl group, respectively, and its substitution for Tyr (1) in opioid agonist peptides resulted in compounds showing antagonism at all three opioid receptors. The cyclic peptide (2 S)-Mdcp-c[D-Cys-Gly-Phe(pNO 2)-D-Cys]NH 2 (1) was a potent and selective mu antagonist, whereas (2 S)-Mdcp-c[D-Pen-Gly-Phe(pF)-Pen]-Phe-OH (3) showed subnanomolar delta antagonist activity and extraordinary delta selectivity.

  3. Making Models of Chemical Compounds.

    ERIC Educational Resources Information Center

    Hoehn, Robert G.

    1992-01-01

    Describes the benefits and techniques of having students create models of chemical compounds. This hands-on approach uses colored paper and other inexpensive materials to construct the models. A step-by-step approach provides objectives, materials, an explanation on how to calculate chemical ratios, procedures, follow-up activities, and a resource…

  4. Magnesium compounds

    USGS Publications Warehouse

    Kramer, D.A.

    2002-01-01

    Seawater and natural brines accounted for about 60% of US magnesium compounds production in 2001. Dead-burned and caustic-calcined magnesias were recovered from seawater in Florida by Premier Chemicals. They were also recovered from Michigan well brines by Dow Chemical, Martin Marietta Magnesia Specialties and Rohm & Haas. And Premier Chemicals recovered dead-burned and caustic-calcined magnesias from magnesite in Nevada. Reilly Industries and Great Salt Lake Minerals recovered magnesium chloride brines from the Great Salt Lake in Utah.

  5. Magnesium compounds

    USGS Publications Warehouse

    Kramer, D.A.

    2011-01-01

    Seawater and natural brines accounted for about 54 percent of U.S. magnesium compounds production in 2010. Dead-burned magnesia was produced by Martin Marietta Magnesia Specialties from well brines in Michigan. Caustic-calcined magnesia was recovered from seawater by Premier Magnesia in Florida, from well brines in Michigan by Martin Marietta and from magnesite in Nevada by Premier Magnesia. Intrepid Potash-Wendover and Great Salt Lake Minerals Corp. recovered magnesium chloride brines from the Great Salt Lake in Utah. Magnesium hydroxide was produced from seawater by SPI Pharma in Delaware and Premier Magnesia in Florida, and by Martin Marietta from its operation mentioned above.

  6. Magnesium compounds

    USGS Publications Warehouse

    Kramer, D.A.

    2010-01-01

    Seawater and natural brines accounted for about 40 percent of U.S. magnesium compounds production in 2009. Dead-burned magnesia was produced by Martin Marietta Magnesia Specialties from well brines in Michigan. Caustic-calcined magnesia was recovered from seawater by Premier Chemicals in Florida, from well brines in Michigan by Martin Marietta and from magnesite in Nevada by Premier Chemicals. Intrepid Potash-Wendover, and Great Salt Lake Minerals Corp. recovered magnesium chloride brines from the Great Salt Lake in Utah. Magnesium hydroxide was produced from seawater by SPI Pharma in Delaware and Premier Chemicals in Florida, and by Martin Marietta from its operation mentioned above.

  7. Construction of New Coordination Polymers from 4'-(2,4-disulfophenyl)- 3,2':6'3"-terpyridine: Polymorphism, pH-dependent syntheses, structures, and properties

    NASA Astrophysics Data System (ADS)

    Zhang, Li; Li, Chao-Jie; He, Jia-En; Chen, Yin-Yu; Zheng, Sheng-Run; Fan, Jun; Zhang, Wei-Guang

    2016-01-01

    Nine new coordination compounds, namely, [Co(HDSPTP)2(H2O)4]·4H2O (H2DSPTP=4'-(2,4-disulfophenyl)-3,2':6'3"-terpyridine, 1 and 2), {[Ni(DSPTP)(H2O)4]·3H2O}n (3), {[Cu(HDSPTP)2(H2O)3]·8H2O}n (4), {[Cu(HDSPTP)2(H2O)3]·6H2O}n (5), {[Cu(DSPTP)(H2O)2]·H2O}n (6), {[Zn(DSPTP)(H2O)2]·2H2O}n (7), {[Cd(DSPTP)(H2O)2]·2H2O}n (8), and [Ag2(DSPTP)(H2O)]n (9), were constructed based on a new ligand containing both terpyridyl and sulfo groups. The reactions of H2DSPTP with Co(NO3)2.6H2O resulted in two mononuclear complexes (compounds 1 and 2). They are polymorphisms that display different hydrogen bonding networks. They are selectively synthesized by altering the added alkalis. The reaction of H2DSPTP with Ni(NO3)2·6H2O resulted in a 1D "S-shaped" coordination chain (compound 3). The reactions of Cu(II) with H2DSPTP at different pH value resulted in the following three compounds: two kinds of 1D chains obtained at pH 3.0 and 4.0 for compounds 4 and 5, respectively, and a 3D framework based on binuclear ring units with 4-connected sra topology (Compound 6). The reactions of H2DSPTP with ds-block ions resulted in the following three compounds: a Zn(II) (compound 7) and a Cd(II) (compound 8) 3D frameworks with structures similar to that in compound 6, and a 3D framework based on tetranuclear Ag(I) SBUs with binodal (4,8)-connected flu type 3D framework topology. The structural diversity is mainly attributed to the rich coordination modes (from monodentate to μ7-mode) and conformations (cis-cis and cis-trans) of HDSPTP-/DSPTP2- ligands and the metal center and can be controllable synthesized by altering the alkalis, and pH value. Thermal stability of all compounds was performed, and the thermal behaviors of compounds 6 and 8 were further explored by PXRD. Compound 6 exhibits low thermal stability and undergo a crystalline-crystalline-amorphous phase transition as temperature increases from 25 °C to 200 °C, and show amorphous-crystalline phase transition when rehydrated

  8. High-Efficiency Perovskite Solar Cells Based on New TPE Compounds as Hole Transport Materials: The Role of 2,7- and 3,6-Substituted Carbazole Derivatives.

    PubMed

    Zhu, Linna; Shan, Yahan; Wang, Rui; Liu, Debei; Zhong, Cheng; Song, Qunliang; Wu, Fei

    2017-03-28

    In this work, four tetraphenylethylene (TPE)-centered hole transport materials (HTMs), with 2,7- or 3,6-substituted carbazole derivatives as periphery groups are deliberately synthesized and characterized. Their photophysical properties, energy levels, and photovoltaic performances are systematically investigated, and their performances as HTMs are discussed with respect to the different substituent positions on the carbazole moiety. It is interesting to find that the TPE-based HTMs with 2,7-carbazole substituents rival the 3,6-carbazole substituents in hole mobility and hole extraction ability. A high power conversion efficiency of up to 16.74 % is achieved for the devices based on the 2,7-carbazole periphery arms, which is even higher than the one of the "star" HTM Spiro-OMeTAD (2,2-7,7-tetrakis(N,N'-diparamethoxy-phenylamine 9,9'-spirobifluorene) under the same conditions. As far as we know, this is the highest efficiency achieved in tetraphenylethylene derivatives.

  9. Magnesium compounds

    USGS Publications Warehouse

    Kramer, D.A.

    2007-01-01

    Seawater and natural brines accounted for about 52 percent of U.S. magnesium compounds production in 2006. Dead-burned magnesia was produced by Martin Marietta Magnesia Specialties from well brines in Michigan. Caustic-calcined magnesia was recovered from sea-water by Premier Chemicals in Florida; from well brines in Michigan by Martin Marietta and Rohm and Haas; and from magnesite in Nevada by Premier Chemicals. Intrepid Potash-Wendover and Great Salt Lake Minerals recovered magnesium chloride brines from the Great Salt Lake in Utah. Magnesium hydroxide was produced from brucite by Applied Chemical Magnesias in Texas, from seawater by SPI Pharma in Delaware and Premier Chemicals in Florida, and by Martin Marietta and Rohm and Haas from their operations mentioned above. About 59 percent of the magnesium compounds consumed in the United States was used for refractories that are used mainly to line steelmaking furnaces. The remaining 41 percent was consumed in agricultural, chemical, construction, environmental and industrial applications.

  10. Poly[piperazinediium [[aqua­bismuth­ate(III)]-di-μ-pyridine-2,6-dicarboxyl­ato-bis­muthate(III)-di-μ-pyridine-2,6-dicarboxyl­ato] monohydrate

    PubMed Central

    Aghabozorg, Hossein; Nemati, Andya; Derikvand, Zohreh; Ghadermazi, Mohammad

    2008-01-01

    The title compound, {(C4H12N2)[Bi2(C7H3NO4)4(H2O)]·H2O}n or {(pipzH2)[Bi2(pydc)4(H2O)]·H2O}n, where pydcH2 is pyridine-2,6-dicarboxylic acid and pipz is piperazine, was obtained by reaction of Bi(NO3)3·5H2O with (pipzH2)(pydc­H)2·3H2O in a 1:2 molar ratio in aqueous solution. There are two independent BiIII atoms in the structure, one of which is eight-coordinate with a distorted bicapped trigonal-prismatic geometry, and another which is nine-coordinate with a distorted tricapped trigonal-prismatic geometry. The carboxyl­ate groups of the (pydc)2− ligands link dinuclear [Bi2(C7H3NO4)4(H2O)]2− units into one-dimensional coordin­ation polymers. The pipzH2 2+ cations (site symmetry ) and non-coordinated water mol­ecules lie between these polymers, forming N—H⋯O and O—H⋯O hydrogen bonds to the O atoms of the carboxylate groups. PMID:21201329

  11. Poly[[dodeca-aqua-bis-(μ(3)-pyridine-2,6-dicarboxyl-ato)tetra-kis-(μ(2)-pyridine-2,6-dicarboxyl-ato)tri-calciumdieuropium(III)] 10.5-hydrate].

    PubMed

    Shi, Fengjuan; Deng, Jiguang; Dai, Hongxing

    2012-05-01

    In the title compound, {[Ca(3)Eu(2)(C(7)H(3)NO(4))(6)(H(2)O)(12)]·10.5H(2)O}(n), the Eu(III) ion is nine-coordinated by three tridentate pyridine-2,6-dicarboxyl-ate (PDA) ligands, forming a [Eu(PDA)(3)](3-) building block. The Ca(2+) ions adopt two types of coordination geometries. One Ca(2+) ion, lying on a twofold rotation axis, is eight-coordinated by four carboxyl-ate O atoms from four PDA ligands and four water mol-ecules, and the other two Ca(2+) ions, each lying on an inversion center, are six-coordinated by two carboxyl-ate O atoms from two PDA ligands and four water mol-ecules. The carboxyl-ate groups bridge the Eu(III) and Ca(2+) ions into a three-dimensional porous framework, with channels extending along [010] and [001] in which lattice water mol-ecules are located. Two of the lattice water mol-ecules are disordered over two sets of sites with equal occupancy and one water mol-ecule is 0.25-occupied. Numerous O-H⋯O hydrogen bonds involving the water mol-ecules and carboxyl-ate O atoms are present.

  12. Dispersive micro-solid-phase extraction using mesoporous hybrid materials for simultaneous determination of semivolatile compounds from plant tea by ultra-high-performance liquid chromatography coupled with quadrupole time-of-flight tandem mass spectrometry.

    PubMed

    Cao, Wan; Hu, Shuai-Shuai; Ye, Li-Hong; Cao, Jun

    2014-10-08

    This report described the use of mesoporous hybrid materials (MHM) in a dispersive micro-solid-phase extraction procedure to extract semivolatile compounds from plant tea that were then analyzed by ultra-high-performance liquid chromatography coupled with quadrupole time-of-flight tandem mass spectrometry. Dihydrotanshinone I, tanshinone I, cryptotanshinone, and tanshinone IIA were selected as the model compounds, and the extraction parameters, including mesoporous concentration, extraction time, sample agitation and desorption solvents, were optimized. The interaction with the analytes and the large surface area of the MHM facilitated the adsorption of analytes. The method showed good linearity, with correlation coefficients >0.9980 in the range 0.25-100 ng/mL, and low limits of detection (0.012-0.046 pg). Finally, the recovery values were 91-103% for Danshen tea, 89-102% for Danshen, and 88-96% for tanshinone capsules. The results showed that the proposed method was suitable for the extraction and determination of tanshinones in complex samples.

  13. Archaean microbial consortia of the 2.7-2.6 Ga Ngesi Gp. (Belingwe) sediments, Zimbabwe

    NASA Astrophysics Data System (ADS)

    Grassineau, N. V.; Nisbet, E. G.; Thomazo, C.

    2011-12-01

    Isotopic evidence from 2.7-2.65 Ga old sediments in the Belingwe belt, Zimbabwe, shows that a complex microbial community existed. Two major sequences have been studied, the 2.7 Ga Manjeri Fm. and, separated from it by thick komatiitic and basaltic lavas, the overlying 2.65 Ga Cheshire Fm. Both sedimentary formations contain a wide range of facies including stromatolites, silts and shales. In 2.7 Ga Manjeri stromatolites, δ13C(reduced) is around -23% in material with 1-2wt% reduced carbon content, ranging to -35%. δ13C in stromatolitic carbonate is around 0% and in carbonates from black shales δ13C(carbonate) is around -8%, indicating crystallisation in sediment after methanotrophy. In shallow-water shales δ13C(reduced) varies from -30 to -23%,, suggesting carbon capture by aerobic bacteria. A large sulphide population has δ34S from -20 to -12%, suggesting available sulphate. δ34S in sulphides show a 40% range in total , from -23.7% to +16.7%. Manjeri black shales show small and mostly negative MIF-S, with Δ33S varying from -0.6 to 0.9% (average around 0.0%). In deeper water samples, with proximal volcanism, carbon-sulphide sapropel-like deposits have δ13C(reduced) around -34%, and accompanying carbonate blebs have δ13C around -12 to -10%. In these samples, δ34S is markedly heavy, ranging from + 7 up to +14%. In the overlying ~2.65 Ga Cheshire Fm., carbonate in stromatolitic rocks has a narrow range in δ13C around +0.2 ±0.3%, while δ13C(reduced) within these samples is typically -28.8% ± 2.6%, consistent with capture of carbon by oxygenic photosynthesis. In associated Cheshire shales, δ13C(reduced) values range as light as -43.8% with the average at -40.0±3.0%, and some carbonate has δ13C -9 to -8%, implying methanogenesis and methanotrophy in the microbial consortia of the sedimentary column. δ34S values range from -2.1 to +2.4%. Δ33S anomalies are near zero but consistently positive between 0.1 and 1.2 % (average 0.7 ± 0.3%). A diverse

  14. Diffusion Monte Carlo studies of MB-pol (H2O)2-6 and (D2O)2-6 clusters: Structures and binding energies

    NASA Astrophysics Data System (ADS)

    Mallory, Joel D.; Mandelshtam, Vladimir A.

    2016-08-01

    We employ the diffusion Monte Carlo (DMC) method in conjunction with the recently developed, ab initio-based MB-pol potential energy surface to characterize the ground states of small (H2O)2-6 clusters and their deuterated isotopomers. Observables, other than the ground state energies, are computed using the descendant weighting approach. Among those are various spatial correlation functions and relative isomer fractions. Interestingly, the ground states of all clusters considered in this study, except for the dimer, are delocalized over at least two conformations that differ by the orientation of one or more water monomers with the relative isomer populations being sensitive to the isotope substitution. Most remarkably, the ground state of the (H2O)6 hexamer is represented by four distinct cage structures, while that of (D2O)6 is dominated by the prism, i.e., the global minimum geometry, with a very small contribution from a prism-book geometry. In addition, for (H2O)6 and (D2O)6, we performed DMC calculations to compute the ground states constrained to the cage and prism geometries. These calculations compared results for three different potentials, MB-pol, TTM3/F, and q-TIP4P/F.

  15. Ferromagnetic interactions and slow magnetic relaxation behaviors of two lanthanide coordination polymers bridged by 2,6-naphthalenedicarboxylate ligand

    SciTech Connect

    Fang, Ming; Li, Xiuhua; Cui, Ping; Zhao, Bin

    2015-03-15

    Two lanthanide-based frameworks: (Ln(phen)(NDA){sub 1.5}(H{sub 2}O)){sub n} (Ln=Gd(1), NDA=2,6-naphthalenedicarboxylate anion, phen=1,10-phenanthroline), and ([Dy(phen)(NDA){sub 1.5}]·0.5H{sub 2}NDA){sub n} (2) were structurally and magnetically characterized. Compound 1 exhibits 2D layer structure, belonging to the triclinic system with space group P−1, while compound 2 features a 3D framework with space group P−1. The magnetic studies revealed that ferromagnetic coupling existed between adjacent lanthanide ions in 1 and 2, and frequency-dependence out-of-phase signals in the measurement of alternate-current susceptibilities were observed for 2, albeit without reaching the characteristic maxima above 2 K, implying slow magnetic relaxation behavior in 2. After the application of a dc field, good peak shapes of ac signal were obtained and got the energy barrier ΔE/k{sub B}=29 K and the pre-exponential factor τ{sub 0}=4.47×10{sup −7} s at 2000 Oe field; and when the dc field was in 5000 Oe, giving ΔE/k{sub B}=40 K and τ{sub 0}=2.82×10{sup −6}. - Graphical abstract: Two novel lanthanide-based frameworks 1 and 2 were structurally and magnetically characterized. The results revealed that ferromagnetic coupling exists between adjacent lanthanide ions in 1 and 2, and 2 displayed slow magnetic relaxation behavior with the energy barrier of 29 K. - Highlights: • Two lanthanide frameworks were synthesized and magnetically characterized. • The magnetism studies indicate slow magnetic relaxation behavior in 2. • Weak ferromagnetic coupling existing between adjacent lanthanide centers.

  16. An exploratory study on the peroxyl-radical-scavenging activity of 2,6-dimethyl-5-hepten-2-ol and its heterocyclic analogues

    NASA Astrophysics Data System (ADS)

    Stobiecka, Agnieszka; Sikora, Magdalena; Bonikowski, Radosław; Kula, Józef

    2016-03-01

    The structural properties and radical scavenging activity of 2,6-dimethyl-5-hepten-2-ol (1) and its new heterocyclic analogues, i.e. 2-methyl-4-(5-methylfuran-2-yl)-butan-2-ol (2) and 2-methyl-4-(5-methylthiophen-2-yl)-butan-2-ol (3) and have been studied by using the experimental and theoretical methods for the first time. Activity of title compounds against the peroxyl radical was determined by using standard fluorimetric test, i.e. the Oxygen Radical Absorbance Capacity assay (ORACFL). Furthermore, the electron-donating ability of odorants has been evaluated by using colorimetric ABTS assay. According to the experimental results obtained from the ORACFL test 2,6-dimethyl-5-hepten-2-ol was characterized by the highest activity in comparison with the novel counterparts. Nevertheless, all investigated compounds exhibited pronounced anti-peroxyl radical activity comparable to that exerted by the one of the most prominent antioxidant among the monoterpene alcohols, i.e. by linalool. On the other hand, the title compounds exerted relatively low capacity to quench the radical cation of ABTS. Theoretical calculations based on the Density Functional Theory (DFT) method with the hybrid functional B3LYP were carried out in order to investigate selected structural and electronic properties including the geometrical parameters as well as the energy of frontier molecular orbitals of parent molecules and the resulting radicals. Furthermore, the possible mechanism of peroxyl-radical-scavenging has been determined by using the thermodynamic descriptors such as the bond dissociation enthalpies (BDEs) and ionization potentials (IPs). These theoretical data pointed out the relevance of HAT mechanism in the peroxyl-radical-scavenging exhibited by 2,6-dimethyl-5-hepten-2-ol and its new heterocyclic analogues in polar and non-polar medium.

  17. Certification of butyltins and phenyltins in marine sediment certified reference material by species-specific isotope-dilution mass spectrometric analysis using synthesized 118Sn-enriched organotin compounds

    PubMed Central

    Takatsu, Akiko; Watanabe, Takuro; Aoyagi, Yoshie; Yarita, Takashi; Okamoto, Kensaku; Chiba, Koichi

    2006-01-01

    A new marine sediment certified reference material, NMIJ CRM 7306-a, for butyltin and phenyltin analysis has been prepared and certified by the National Metrological Institute of Japan at the National Institute of Advanced Industrial Science and Technology (NMIJ/AIST). Candidate sediment material was collected at a bay near industrial activity in Japan. After air-drying, sieving, and mixing the material was sterilized with γ-ray irradiation. The material was re-mixed and packaged into 250 glass bottles (15 g each) and these were stored in a freezer at −30 °C. Certification was performed by use of three different types of species-specific isotope-dilution mass spectrometry (SSID–MS)—SSID–GC–ICP–MS, SSID–GC–MS, and SSID–LC–ICP–MS, with 118Sn-enriched organotin compounds synthesized from 118Sn-enriched metal used as a spike. The 118Sn-enriched mono-butyltin (MBT), dibutyltin (DBT), and tributyltin (TBT) were synthesized as a mixture whereas the 118Sn-enriched di-phenyltin (DPhT) and triphenyltin (TPhT) were synthesized individually. Four different extraction methods, mechanical shaking, ultrasonic, microwave-assisted, and pressurized liquid extraction, were adopted to avoid possible analytical bias caused by non-quantitative extraction and degradation or inter-conversion of analytes in sample preparations. Tropolone was used as chelating agent in all the extraction methods. Certified values are given for TBT 44±3 μg kg−1 as Sn, DBT 51 ± 2 μg kg−1 as Sn, MBT 67 ± 3 μg kg−1 as Sn, TPhT 6.9 ± 1.2 μg kg−1 as Sn, and DPhT 3.4 ± 1.2 μg kg−1 as Sn. These levels are lower than in other sediment CRMs currently available for analysis of organotin compounds. PMID:16874473

  18. Semiconducting compounds and devices incorporating same

    DOEpatents

    Marks, Tobin J.; Facchetti, Antonio; Boudreault, Pierre-Luc; Miyauchi, Hiroyuki

    2016-01-19

    Disclosed are molecular and polymeric compounds having desirable properties as semiconducting materials. Such compounds can exhibit desirable electronic properties and possess processing advantages including solution-processability and/or good stability. Organic transistor and photovoltaic devices incorporating the present compounds as the active layer exhibit good device performance.

  19. Semiconducting compounds and devices incorporating same

    DOEpatents

    Marks, Tobin J; Facchetti, Antonio; Boudreault, Pierre-Luc; Miyauchi, Hiroyuki

    2014-06-17

    Disclosed are molecular and polymeric compounds having desirable properties as semiconducting materials. Such compounds can exhibit desirable electronic properties and possess processing advantages including solution-processability and/or good stability. Organic transistor and photovoltaic devices incorporating the present compounds as the active layer exhibit good device performance.

  20. Design and synthesis of 4-[3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.0(2,6)]undec-4-yl]-2-trifluoromethyl-benzonitriles as androgen receptor antagonists.

    PubMed

    Xiao, Hai-Yun; Balog, Aaron; Attar, Ricardo M; Fairfax, David; Fleming, Linda B; Holst, Christian L; Martin, Gregory S; Rossiter, Lana M; Chen, Jing; Cvjic, Mary-Ellen; Dell-John, Janet; Geng, Jieping; Gottardis, Marco M; Han, Wen-Ching; Nation, Andrew; Obermeier, Mary; Rizzo, Cheryl A; Schweizer, Liang; Spires, Thomas; Shan, Weifang; Gavai, Ashvinikumar; Salvati, Mark E; Vite, Gregory

    2010-08-01

    A novel series of 4-[3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.0(2,6)]undec-4-yl]-2-trifluoromethyl-benzonitriles has been synthesized. The ability of these compounds to act as antagonists of the androgen receptor was investigated and several were found to have potent activity in vitro and in vivo.

  1. Structural characterization, vibrational study, NLO and DFT calculations of a novel organic sulfate monohydrate templated with (S)-(-)-2,6-diammonium-4,5,6,7-tetrahydrobenzothiazole

    NASA Astrophysics Data System (ADS)

    Barhoumi, Abir; Mhiri, Tahar; Dammak, Thameur; Suñol, Joan Josep; Belhouchet, Mohamed

    2017-01-01

    A single crystal of (S)-(-)-2,6-diammonium-4,5,6,7-tetrahydrobenzothiazole sulfate monohydrate has been synthesized and grown at room temperature by slow evaporation of aqueous solution. The studied compound crystallizes in the space group P212121 of the orthorhombic system with cell parameters a = 7.0014(12), b = 8.7631(15), c = 19.773(3) Å. We report the molecular structure and the theoretical and experimental vibrational spectra of the synthesized compound. The atomic arrangement, which is an alternation of organic inorganic layers linked together through hydrogen bonds, gives rise to three types of rings formed by the interconnection of organic-inorganic entities. The experimental FT-IR and the Raman spectra the synthesized compound were recorded and analyzed. The peaks assignment has been made unambiguously from the literature. To confirm the assignment, the experimental spectra were compared with theoretical spectra obtained with the Gaussian 98 program by the Density Functional Theory (DFT) method using B3LYP function with the LanL2DZ basis set. Moreover, to study the nonlinear optical (NLO) property of this compound, the hyperpolarizability βtot, the electric dipole μtot and the polarizability αtot were calculated using the DFT. Based on our calculation the synthesized compound has a non-zero hyperpolarizability suggesting that it may be used in some NLO applications.

  2. Synthesis of diethyl 4-substituted-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylates as a new series of inhibitors against yeast α-glucosidase.

    PubMed

    Niaz, Huma; Kashtoh, Hamdy; Khan, Jalaluddin A J; Khan, Ajmal; Wahab, Atia-tul-; Alam, Muhammad Tanveer; Khan, Khalid Mohammed; Perveen, Shahnaz; Choudhary, M Iqbal

    2015-05-05

    1,4-Dihydropyridine-3,5-dicarboxylate derivatives (1-25) were synthesized in high yields via Hantzsch reaction and evaluated for their α-glucosidase inhibitory activity. Compounds 1, 2, 6-8, 11, 13-15, and 23-25 showed a potent inhibitory activity against yeast α-glucosidase with IC50 values in the range of 35.0-273.7 μM, when compared with the standard drug acarbose (IC50 = 937 ± 1.60 μM). Their structures were characterized by different spectroscopic techniques. The kinetics, selectivity, and toxicity studies on these compounds were also carried out. The kinetic studies on most active compounds 14 and 25 determined their modes of inhibition and dissociation constants Ki. Compound 14 was found to be a non-competitive inhibitor with Ki = 25.0 ± 0.06, while compound 25 was identified as a competitive inhibitor with Ki = 66.0 ± 0.07 μM.

  3. Purification and characterization of an oat fructan exohydrolase that preferentially hydrolyzes beta-2,6-fructans.

    PubMed Central

    Henson, C A; Livingston, D P

    1996-01-01

    Oat (Avena sativa cv Fulghum) fructan hydrolase was purified by ammonium sulfate precipitation and anion-exchange, hydrophobic interaction, and size-exclusion chromatography. The enzyme was purified to homogeneity as determined by the presence of a single band (43 kD) on a silver-stained sodium dodecyl sulfate-polyacrylamide gel. A mixture of beta-2,6-linked fructan (neokestin) isolated from oat was used as the substrate to purify fructan hydrolase. Neokestin and small degree of polymerization fructan isomers were used to characterize the substrate specificity of the purified enzyme. The purified fructan hydrolase catalyzed hydrolysis of the terminal beta-2,6 linkage of 6G,6-kestotetraose 3.5 times more rapidly than it hydrolyzed the terminal beta-2,6 linkage of 6G-kestotriose and approximately 10 times faster than it hydrolyzed the terminal beta-2,1 linkage of chicory inulin. Sucrose and 1-kestose were not substrates. The Km for neokestin (beta-2,6-linked fructans with a degree of polymerization of 7-14) hydrolysis was 2.8% (w/v), and the Vmax was 0.041 mumol min-1 mL-1. The Km for hydrolysis of 6G,6-kestotetraose was 5.6% (w/v), and the Vmax was 0.138 mumol min-1 mL-1. Catalysis was exolytic and by multiple chain attack. Hydrolysis of neokestin was maximal at pH 4.5 to 5.0. PMID:8742337

  4. Electron spin resonance of gamma-irradiated poly/ethylene 2,6-naphthalene dicarboxylate/.

    NASA Technical Reports Server (NTRS)

    Rogowski, R. S.; Pezdirtz, G. F.

    1971-01-01

    The two types of radicals trapped in gamma-irradiated PEN 2,6 are identified by ESR as - O - CH - CH2 - O - (radical I) and a radical located on the naphthalene ring (radical II). The concentrations of the radicals in the gross polyer are 10 to 20% of I and 80 to 90% of II. Similar trapped radicals are established in beta-irradiated PET, a structurally related polymer.

  5. Diacetonitrile[N,N′-bis(2,6-diisopropyl­phenyl)ethane-1,2-diimine]dichloridochromium(II) acetonitrile solvate

    PubMed Central

    Peitz, Stephan; Peulecke, Normen; Müller, Bernd H.; Spannenberg, Anke; Rosenthal, Uwe

    2009-01-01

    The title compound, [CrCl2(CH3CN)2(C26H36N2)]·CH3CN, was synthesized by the reaction of CrCl2(THF)2 with N,N′-bis­(2,6-diisopropyl­phen­yl)ethane-1,2-diimine in dichloro­methane/acetonitrile. The chromium center is coordinated by two N atoms of the chelating diimine ligand, two chloride ions in a trans configuration with respect to each other, and by two N atoms of two acetonitrile mol­ecules in a distorted octa­hedral geometry. PMID:21578093

  6. Studies on the structure-activity relationship of 2',6'-dimethyl-l-tyrosine (Dmt) derivatives: bioactivity profile of H-Dmt-NH-CH(3).

    PubMed

    Fujita, Yoshio; Tsuda, Yuko; Motoyama, Takashi; Li, Tingyou; Miyazaki, Anna; Yokoi, Toshio; Sasaki, Yusuke; Ambo, Akihiro; Niizuma, Hideko; Jinsmaa, Yunden; Bryant, Sharon D; Lazarus, Lawrence H; Okada, Yoshio

    2005-02-01

    The 2',6'-dimethyl-l-tyrosine (Dmt) enhances receptor affinity, functional bioactivity and in vivo analgesia of opioid peptides. To further investigate its direct influence on these opioid parameters, we developed a series of compounds (H-Dmt-NH-X). Among them, H-Dmt-NH-CH(3) showed the highest affinity (K(i)mu=7.45 nM) equal to that of morphine, partial mu-opioid agonism (E(max)=66.6%) in vitro and a moderate antinociception in mice.

  7. Multiple intramolecular hydrogen bonds in 2,4-di-tert-butyl-6-[N-(2,6-diisopropylphenyl)-P,P-diphenylphosphorimidoyl]phenol.

    PubMed

    Lee, Jong Dae; Suh, Il Hwan; Kang, Sang Ook

    2011-05-01

    The title compound, C(38)H(48)NOP, isolated from the reaction of (2-diphenylphosphanyl-4,6-di-tert-butyl)phenol with 2,6-diisopropylphenyl azide at 273 K, can act as an N,O-bidentate ligand. Crystal structure analysis shows a deviation from ideal tetrahedral symmetry around the P atom. The molecule exists as a monomer in the solid state, whose conformation is stabilized via multiple intramolecular hydrogen bonds. Geometric parameters from both experimental and theoretical calculations are compared.

  8. Redox isomerism in the lanthanide complex [(dpp-Bian)Yb(DME)(mu-Br)]2 (dpp-Bian = 1,2-bis[(2,6-diisopropylphenyl)imino]acenaphthene).

    PubMed

    Fedushkin, Igor L; Maslova, Olga V; Baranov, Eugeny V; Shavyrin, Andrei S

    2009-03-16

    Ytterbium reacts with 1,2-bis[(2,6-diisopropylphenyl)imino]acenaphthene (1, dpp-Bian) in 1,2-dimethoxyethane (DME) to give complex (dpp-Bian)Yb(DME)(2) (2). Oxidation of 2 with an 0.5 mol equivalent of dibromostilbene affords dimeric compound [(dpp-Bian)Yb(DME)(mu-Br)](2) (3). Molecular structures of 2 and 3 were determined by single-crystal X-ray analysis. In complex 3 in a DME solution, a temperature-dependent reversible intramolecular electron transfer between the ligand and the metal takes place.

  9. Magnesium compounds

    USGS Publications Warehouse

    Kramer, D.A.

    2012-01-01

    Seawater and natural brines accounted for about 57 percent of magnesium compounds produced in the United States in 2011. Dead-burned magnesia was produced by Martin Marietta Magnesia Specialties LLC from well brines in Michigan. Caustic-calcined magnesia was recovered from seawater by Premier Magnesia LLC in Florida, from well brines in Michigan by Martin Marietta and from magnesite in Nevada by Premier Magnesia. Intrepid Potash Wendover LLC and Great Salt Lake Minerals Corp. recovered magnesium chloride brines from the Great Salt Lake in Utah. Magnesium hydroxide was produced from seawater by SPI Pharma Inc. in Delaware and Premier Magnesia in Florida, and by Martin Marietta from its brine operation in Michigan.

  10. Bismaleimide compounds

    DOEpatents

    Adams, Johnnie E.; Jamieson, Donald R.

    1986-01-14

    Bismaleimides of the formula ##STR1## wherein R.sub.1 and R.sub.2 each independently is H, C.sub.1-4 -alkyl, C.sub.1-4 -alkoxy, C1 or Br, or R.sub.1 and R.sub.2 together form a fused 6-membered hydrocarbon aromatic ring, with the proviso that R.sub.1 and R.sub.2 are not t-butyl or t-butoxy; X is O, S or Se; n is 1-3; and the alkylene bridging group, optionally, is substituted by 1-3 methyl groups or by fluorine, form polybismaleimide resins which have valuable physical properties. Uniquely, these compounds permit extended cure times, i.e., they remain fluid for a time sufficient to permit the formation of a homogeneous melt prior to curing.

  11. Bismaleimide compounds

    DOEpatents

    Adams, J.E.; Jamieson, D.R.

    1986-01-14

    Bismaleimides of the formula shown in the diagram wherein R[sub 1] and R[sub 2] each independently is H, C[sub 1-4]-alkyl, C[sub 1-4]-alkoxy, Cl or Br, or R[sub 1] and R[sub 2] together form a fused 6-membered hydrocarbon aromatic ring, with the proviso that R[sub 1] and R[sub 2] are not t-butyl or t-butoxy; X is O, S or Se; n is 1--3; and the alkylene bridging group, optionally, is substituted by 1--3 methyl groups or by fluorine, form polybismaleimide resins which have valuable physical properties. Uniquely, these compounds permit extended cure times, i.e., they remain fluid for a time sufficient to permit the formation of a homogeneous melt prior to curing.

  12. Aerosol contribution to the rapid warming of near-term climate under RCP 2.6

    NASA Astrophysics Data System (ADS)

    Chalmers, N.; Highwood, E. J.; Hawkins, E.; Sutton, R.; Wilcox, L. J.

    2012-09-01

    The importance of aerosol emissions for near term climate projections is investigated by analysing simulations with the HadGEM2-ES model under two different emissions scenarios: RCP2.6 and RCP4.5. It is shown that the near term warming projected under RCP2.6 is greater than under RCP4.5, even though the greenhouse gas forcing is lower. Rapid and substantial reductions in sulphate aerosol emissions due to a reduction of coal burning in RCP2.6 lead to a reduction in the negative shortwave forcing due to aerosol direct and indirect effects. Indirect effects play an important role over the northern hemisphere oceans, especially the subtropical northeastern Pacific where an anomaly of 5-10 Wm-2 develops. The pattern of surface temperature change is consistent with the expected response to this surface radiation anomaly, whilst also exhibiting features that reflect redistribution of energy, and feedbacks, within the climate system. These results demonstrate the importance of aerosol emissions as a key source of uncertainty in near term projections of global and regional climate.

  13. Crystal Structures, Molecular Modeling, and Morphology of Poly(1,5-naphthalene-benzobisoxazole) and Poly(2,6-naphthalene-benzobisoxazole)

    DTIC Science & Technology

    2006-01-01

    Introduction 2. Experimental 2-1. Materials 2-2. Polymer Synthesis 2-3. Fiber Processing 2-4. General Characterization 2-5 X-ray Studies 2-6. Molecular...molecular orientation, achieved by fiber -spinning from a liquid crystalline solution.1-16 PBO and PBT fibers have been considered as alternatives to...reinforcement aramid and carbon fibers . The crystal structure of PBO has been investigated by several groups.17-20 One of the prominent

  14. Stereocomplexity and stereoselective synthesis of triamine molecules bearing four chiral carbon centers: Stereodifferentiated preparation of all 10 stereoisomers of 2,6-bis[1-(1-phenylethylamino)ethyl]pyridines.

    PubMed

    Uenishi, Jun'ichi; Aburatani, Sachiko; Takami, Taro

    2007-01-05

    Compounds (S,S)-2,6-bis(1-hydroxyethyl)pyridine, (R,R)-2,6-bis(1-acetoxyethyl)pyridine, and (1R,1'S)-2-(1-acetoxyethyl)-6-(1'-hydroxyethyl)pyridine were obtained by lipase-catalyzed kinetic acetylation of 2,6-bis(1-hydroxyethyl)pyridine as enantiomerically pure forms. The stereospecific replacement of hydroxy groups with (R)-phenylethylamine or (S)-phenylethylamine via its methanesulfonate or toluenesulfonate simultaneously or stepwise afforded all the stereoisomers of 1. Stereospecific preparation of all the 10 possible stereoisomers of 2,6-bis[1-(1-phenylethylamino)ethyl]pyridines 1a-f was achieved. Triamine 1b reacted with ZnCl2 to form Zn-triamine complex 16, the structure of which was determined by X-ray crystallographic analysis.

  15. Adsorption of 2,4,6-trinitrotoluene and 4-amino-2,6-dinitrotoluene in two soil environments

    SciTech Connect

    Wood, A.J.; Tiller, C.L.

    1996-10-01

    Soil contamination by 2,4,6-trinitrotoluene (TNT) and its byproducts is common among Army Ammunition Plants (AAPs). The purpose of this research is to quantify the behavior of TNT in the Alabama AAP soil environment. Uncontaminated soil collected from two different depths at the site was used, one with relatively high organic content and one with low organic content. Adsorption kinetic tests for both TNT and a primary biotransformation byproduct 4-amino-2,6-dinitrotoluene (4A26DNT), alone and in combination, were performed and adsorption isotherms were developed. Results indicate a faster rate of adsorption for 4A26DNT than for TNT, as well as a larger extent of adsorption when the two compounds are both present. As expected, incubation time was shown to affect the extent of adsorption as well as the extractability and transformation of TNT. Large differences in kinetic patterns were obtained for each soil. Isotherm shape was similar for both soils, however extent of adsorption differed by several orders of magnitude.

  16. Redetermination of the cubic struvite analogue Cs[Mg(OH2)6](AsO4)

    PubMed Central

    Weil, Matthias

    2009-01-01

    In contrast to the previous refinement from photographic data [Ferrari et al. (1955 ▶). Gazz. Chim. Ital. 84, 169–174], the present redetermination of the title compound, caesium hexa­aqua­magnesium arsenate(V), revealed the Cs atom to be on Wyckoff position 4d instead of Wyckoff position 4b of space group F 3m. The structure can be derived from the halite structure. The centres of the complex [Mg(OH2)6] octa­hedra and the AsO4 tetra­hedra (both with 3m symmetry) are on the respective Na and Cl positions. The building units are connected to each other by O—H⋯O hydrogen bonds. The Cs+ cations (3m symmetry) are located in the voids of this arrangement and exhibit a regular cubocta­hedral 12-coordination to the O atoms of the water mol­ecules. The O atom bonded to As has 2mm site symmetry (Wyckoff position 24f) and the water-mol­ecule O atom has m site symmetry (Wyckoff position 48h). PMID:21581464

  17. Hydrogen bonded supramolecular structures of eight organic salts based on 2,6-diaminopyridine, and organic acids

    NASA Astrophysics Data System (ADS)

    Jin, Shouwen; Zhao, Ying; Liu, Bin; Jin, Xiunan; Zhang, Huan; Wen, Xianhong; Liu, Hui; Jin, Li; Wang, Daqi

    2015-11-01

    Here anhydrous and hydrated multi-component organic acid-base salts of 2,6-diaminopyridine have been prepared with the organic acids as trichloroacetic acid, 3,5-dinitrobenzoic acid, 5-nitrosalicylic acid, 3,5-dihydroxybenzoic acid, 5-sulfosalicylic acid, m-phthalic acid, naphthalene-1,5-disulfonic acid, and glutaric acid. The eight crystalline compounds were characterized by X-ray diffraction analysis, infrared (IR), melting point (mp), and elemental analysis. Except salt 4, all structures adopted the hetero R22(8) supramolecular synthon. There were extensive N-H···O/O-H···O/N-H···N/N-H···S hydrogen bonds as well as CH···O, CH-N, CH-π, NH-π, π-π, C-π, Cl-O, and O-O interactions in the supramolecular architectures. The combination of these weak and strong hydrogen bonding associations in the crystal packing led to the formation of the 2D/3D structures.

  18. Molecular salts of 2,6-dihydroxybenzoic acid (2,6-DHB) with N-heterocycles: Crystal structures, spectral properties and Hirshfeld surface analysis

    NASA Astrophysics Data System (ADS)

    Solomon, K. Anand; Blacque, Olivier; Venkatnarayan, Ramanathan

    2017-04-01

    In the present study, two molecular complexes of 2,6-DHB with pharmaceutically active nutraceuticals i.e. nicotinic acid (NA) and nicotinamide (NIC) have been synthesized and preliminarily characterized by powder X-ray diffraction (PXRD), differential scanning calorimetry (DSC) and FT-IR spectroscopy. Finally the crystal structures were solved by single crystal X-ray diffraction and the structures were analyzed in terms of supramolecular interactions. The salt 1 crystallizes in the monoclinic space group Cc, with a = 10.1503(1) Å, b = 12.3821(1) Å, c = 9.5291(1) Å, β = 94.343(1)°, V = 1194.20(2) Å3, Z = 4. The salt 2 crystallizes in monoclinic space group P21/n, with a = 7.0098 (1) Å, b = 12.5495 (1) Å, c = 13.4048 (1) Å, β = 92.746 (1)°, V = 1177.86 (2) Å3, Z = 4. The molecular packing of both salts are stabilized by N+-H⋯O-, O-H⋯O-, N-H⋯O and O-H⋯O hydrogen bonding interactions. DFT calculations substantiate the features of crystal structures. The Hirshfeld surfaces and the associated 2D fingerprint plots were investigated which revealed that more than two-third of close contacts were associated with relatively weak H⋯H, C⋯H and H⋯C interactions. The use of 3-D Hirshfeld surfaces in combination with 2-D fingerprint plots revealed that these weak interactions play major role in molecular crystal packing.

  19. Ordering the amorphous - Structures in PBD LED materials

    NASA Astrophysics Data System (ADS)

    Emmerling, Franziska; Orgzall, Ingo; Dietzel, Birgit; Schulz, Burkhard; Larrucea, Julen

    2012-12-01

    The class of 2,5 disubstituted-1,3,4-oxadiazoles containing a biphenyl unit on one side is intensively used as electron transport materials to enhance the performance of organic light emitting diodes (OLEDs). In contrast to the ongoing research on these materials insights in their structure-property relationships are still incomplete. To overcome the structural tentativeness and ambiguities the crystal structures of 2-(4-biphenylyl)-5-(4-tert-butylphenyl)-1,3,4-oxadiazole, that of the related compound 2-(4-biphenylyl)-5-phenyl-1,3,4-oxadiazole and of 2-(4-biphenylyl)-5-(2,6-dimethylphenyl)-1,3,4-oxadiazole are determined. A comparison with the results of GAUSSIAN03 calculations and similar compounds in the Cambridge Structural Database leads to a profound characterization.

  20. Crystallographic properties of fertilizer compounds

    SciTech Connect

    Frazier, A.W.; Dillard, E.F.; Thrasher, R.D.; Waerstad, K.R.; Hunter, S.R.; Kohler, J.J.; Scheib, R.M.

    1991-02-01

    This bulletin is a compilation of crystallographic data collected at NFERC on 450 fertilizer-related compounds. In TVA's fertilizer R and D program, petrographic examination, XRD, and infrared spectroscopy are combined with conventional chemical analysis methods in identifying the individual compounds that occur in fertilizer materials. This handbook brings together the results of these characterization studies and supplemental crystallographic data from the literature. It is in one-compound-per-page, loose-leaf format, ordered alphabetically by IUPAC name. Indexes provided include IUPAC name, formula, group, alternate formula, synonyms, x-ray data, optical data. Tables are given for solids, compounds in commercial MAP and DAP, and matrix materials in phosphate rock.

  1. Polishing compound for plastic surfaces

    DOEpatents

    Stowell, M.S.

    1991-01-01

    This invention is comprised of a polishing compound for plastic materials. The compound includes approximately by approximately by weight 25 to 80 parts at least one petroleum distillate lubricant, 1 to 12 parts mineral spirits, 50 to 155 parts abrasive paste, and 15 to 60 parts water. Preferably, the compound includes approximately 37 to 42 parts at least one petroleum distillate lubricant, up to 8 parts mineral spirits, 95 to 110 parts abrasive paste, and 50 to 55 parts water. The proportions of the ingredients are varied in accordance with the particular application. The compound is used on PLEXIGLAS{trademark}, LEXAN{trademark}, LUCITE{trademark}, polyvinyl chloride (PVC), and similar plastic materials whenever a smooth, clear polished surface is desired.

  2. Synthesis and antiproliferative mechanism of action of pyrrolo[3',2':6,7] cyclohepta[1,2-d]pyrimidin-2-amines as singlet oxygen photosensitizers.

    PubMed

    Spanò, Virginia; Frasson, Ilaria; Giallombardo, Daniele; Doria, Filippo; Parrino, Barbara; Carbone, Anna; Montalbano, Alessandra; Nadai, Matteo; Diana, Patrizia; Cirrincione, Girolamo; Freccero, Mauro; Richter, Sara N; Barraja, Paola

    2016-11-10

    A new series of pyrrolo[3',2':6,7]cyclohepta[1,2-d]pyrimidin-2-amines, was conveniently prepared using a versatile and high yielding multistep sequence. A good number of derivatives was obtained and the cellular photocytotoxicity was evaluated in vitro against three different human tumor cell lines with EC50 (0.08-4.96 μM) values reaching the nanomolar level. Selected compounds were investigated by laser flash photolysis. The most photocytotoxic derivative, exhibiting a fairly long-lived triplet state (τ ∼ 7 μs) and absorbance in the UV-Vis, was tested in the photo-oxidations of 9,10-anthracenedipropionic acid (ADPA) by singlet oxygen. The photosentizing properties are responsible for the compounds' ability to photoinduce massive cell death with involvement of mitochondria.

  3. Hepatic macromolecular covalent binding of the hepatocarcinogen 2,6-dinitrotoluene and its 2,4-isomer in vivo: modulation by the sulfotransferase inhibitors pentachlorophenol and 2,6-dichloro-4-nitrophenol

    SciTech Connect

    Kedderis, G.L.; Dyroff, M.C.; Rickert, D.E.

    1984-09-01

    The sulfotransferase inhibitors 2,6-dichloro-4-nitrophenol and pentachlorophenol were used to investigate the role of sulfate ester formation during the in vivo bioactivation of 2,4- and 2,6-dinitrotoluene (DNT). Male F-344 rats were administered one of the sulfotransferase inhibitors (40 mu mol/kg i.p.) 45 min prior to oral administration of 28 mg/kg (ring-14C)-2,4-DNT or (3-3H)-2,6-DNT and killed 12 h later. Pentachlorophenol had no significant effect on the urinary excretion of the benzyl glucuronide or benzoic acid metabolites of 2,6-DNT. The sulfotransferase inhibitors decreased the total hepatic macromolecular covalent binding of 2,4-DNT by 33%, and of 2,6-DNT by 69%. Purification of hepatic DNA by hydroxylapatite chromatography indicated covalent binding of 2,4- and 2,6-DNT at levels of 45 and 94 pmol equivalents/mg DNA, respectively. The sulfotransferase inhibitors decreased the binding of the hepatocarcinogen 2,6-DNT to hepatic DNA by greater than 95%. 2,6-Dichloro-4-nitrophenol decreased the binding of 2,4-DNT to DNA by greater than 84% while the decrease due to pentachlorophenol was 33%. These results suggest that sulfation is important in the biotransformation of 2,4- and 2,6-DNT to reactive metabolites which covalently bind to DNA. 3H2O was detected in the urine of rats administered (3-3H)-2,6-DNT. Pentachlorophenol decreased 3H2O formation to the same extent as it decreased the total hepatic macromolecular covalent binding of 2,6-DNT, suggesting that 3H exchange at the 3 position of 2,6-DNT occurs following sulfate ester formation. These results are consistent with a nitrenium-carbonium ion resonance of the sulfate ester-derived reactive intermediate of 2,6-DNT.

  4. Phytotoxicity of nitroaromatic energetic compounds freshly amended or weathered and aged in sandy loam soil.

    PubMed

    Rocheleau, Sylvie; Kuperman, Roman G; Martel, Majorie; Paquet, Louise; Bardai, Ghalib; Wong, Stephen; Sarrazin, Manon; Dodard, Sabine; Gong, Ping; Hawari, Jalal; Checkai, Ronald T; Sunahara, Geoffrey I

    2006-01-01

    The toxicities of 2,4,6-trinitrotoluene (TNT), 1,3,5-trinitrobenzene (TNB), 2,4-dinitrotoluene (2,4-DNT), and 2,6-dinitrotoluene (2,6-DNT) to terrestrial plants alfalfa (Medicago sativa L.), Japanese millet (Echinochloa crusgalli L.), and perennial ryegrass (Lolium perenne L.) were determined in Sassafras sandy loam soil using seedling emergence, fresh shoot, and dry mass measurement endpoints. A 13-week weathering and aging of energetic materials in soils, which included wetting and drying cycles, and exposure to sunlight of individual soil treatments, was incorporated into the study design to better reflect the soil exposure conditions in the field than toxicity determinations in freshly amended soils. Definitive toxicity tests showed that dinitrotoluenes were more phytotoxic for all plant species in freshly amended treatments based on EC20 values for dry shoot ranging from 3 to 24mgkg(-1) compared with values for TNB or TNT ranging from 43 to 62mgkg(-1). Weathering and aging of energetic materials (EMs) in soil significantly decreased the toxicity of TNT, TNB or 2,6-DNT to Japanese millet or ryegrass based on seedling emergence, but significantly increased the toxicity of all four EMs to all three plant species based on shoot growth. Exposure of the three plant species to relatively low concentrations of the four compounds initially stimulated plant growth before the onset of inhibition at greater concentrations (hormesis).

  5. Metal-promoted synthesis, characterization, crystal structure and RNA cleavage ability of 2,6-diacetylpyridine bis(2-aminobenzoylhydrazone) lanthanide complexes.

    PubMed

    Kozłowski, Michał; Kierzek, Ryszard; Kubicki, Maciej; Radecka-Paryzek, Wanda

    2013-09-01

    New 2,6-diacetylpyridine bis(2-aminobenzoylhydrazone) lanthanide complexes were formed in the metal-induced one-step [1+2] condensation reaction between 2,6-diacetylpyridine and 2-aminobenzoylhydrazide in the presence of lanthanide (La(3+), Pr(3+), Nd(3+), Sm(3+), Eu(3+), Gd(3+), Tb(3+), Dy(3+), Ho(3+), Er(3+), Tm(3+) or Yb(3+)) nitrates as template agents. The analytical and spectral characterizations of all the compounds were correlated with the single crystal X-ray structural determination of Eu(3+), Gd(3+), Tb(3+), Dy(3+) and Er(3+) nitrate complexes. The Eu(3+), Gd(3+), Tb(3+)and Dy(3+) complexes of pentadentate 2,6-diacetylpyridine bis(2-aminobenzoylhydrazone) with the N3O2 set of donor atoms display a high and relatively rare coordination number of 11, whereas the Er(3+) ion complex is 9-coordinated, which is consistent with the lanthanide contraction phenomenon. The scission of 21-mer RNA was assessed for Eu(3+), Gd(3+) and Tb(3+) nitrate complexes. Lanthanide complexes not covalently attached to the oligonucleotide are able to cleave RNA at the target site in a sequence-selective or non-selective manner depending on the presence of protecting 12-mer 2'OMe RNA.

  6. Highlights from the 2016 Schizophrenia International Research Society Conference, April 2-6, 2016.

    PubMed

    Solis, Michele

    2016-01-01

    The 2016 Schizophrenia International Research Society (SIRS) Conference, held in Florence, Italy, attracted approximately 1,800 attendees from over 54 countries to the stately Firenze Fiera Conference Center from April 2-6, 2016. Providing plenary sessions, special sessions, symposia, workshops, oral presentations and poster presentations, this 5th Biennial SIRS Conference focused on "Deconstructing Schizophrenia towards Targeted Treatment." In conjunction with the Schizophrenia Research Forum, a Web project of the Brain and Behavior Research Foundation, and with our thanks to the SIRS organizers and staff, we bring you the following selected highlights.

  7. 2.6 W diode-pumped actively mode-locked Tm:YLF laser

    NASA Astrophysics Data System (ADS)

    Mužík, J.; Jelínek, M., Jr.; Vyhlídal, D.; Kubeček, V.

    2015-03-01

    We have experimentally demonstrated an actively mode-locked laser with a Tm3+-doped yttrium lithium fluoride crystal (YLF). A continuous mode-locked regime was achieved using an acousto-optic modulator and a stable train of pulses with 149.3 MHz repetition rate, 170 ps pulse width and 2.6 W average output power at 1.91 µm in a nearly diffraction-limited beam was obtained. To the best of our knowledge, this is the first report on a diode-pumped actively mode-locked bulk thulium laser with a stable output.

  8. CHRONICLE: Second International Conference on Trends in Quantum Electronics, Bucharest, September 2-6, 1985

    NASA Astrophysics Data System (ADS)

    Bukhenskiĭ, M. F.; Semenov, A. S.

    1986-09-01

    A brief review is given of the papers presented at the Second International Conference on Trends in Quantum Electronics, which was held in Bucharest on September 2-6, 1985. The Conference was divided into the following sessions: lasers; nonlinear effects; studies of surfaces by laser radiation; quantum optics, coherence, and optical diagnostics; optical processing of signals and images; physics of fiber-optic waveguides and optical communication; resonant interaction of laser radiation with matter; technological and other industrial applications of lasers; lasers in medicine.

  9. Biosynthesis of gallotannins. Enzymatic conversion of 1,6-digalloylglucose to 1,2,6-trigalloylglucose.

    PubMed

    Denzel, K; Schilling, G; Gross, G G

    1988-11-01

    Cell-free extracts from Rhus typhina L. (staghorn sumach) leaves were found to catalyze the transfer of the galloyl moiety of β-glucogallin (1-O-galloyl-β-D-glucose) to 1,6-di-O-galloyl-β-D-glucose, resulting in the specific formation of 1,2,6-tri-O-galloyl-β-D-glucose, an intermediate of gallotannin biosynthesis. The reaction product was unequivocally identified by co-chromatography with authentic references using reversed-phase high-performance liquid chromatography and by (1)H-nuclear-magnetic-resonance spectroscopy.

  10. Carbon Dioxide Clusters: (CO_2)_6 to (CO_2)13

    NASA Astrophysics Data System (ADS)

    McKellar, A. R. W.; Oliaee, J. Norooz; Dehghany, M.; Moazzen-Ahmadi, N.

    2011-06-01

    We recenty reported assignments of specific infrared bands in the CO_2 νb{3} region (˜2350 wn) to (CO_2)_6, (CO_2)_7, (CO_2)_9, (CO_2)10, (CO_2)11, (CO_2)12, and (CO_2)13. Spectra are obtained by direct absorption using a rapid-scan tuneable diode laser spectrometer to probe a pulsed supersonic slit-jet expansion and assignments are facilitated by recent calculations of Takeuchi based on the Murthy potential. (CO_2)_6 is a symmetric top with S_6 point group symmetry which can be thought of as a stack of two planar cyclic trimers. (CO_2)13 is also an S_6 symmetric top, and consists of a single CO_2 monomer surrounded by an slightly distorted icosahedral cage. The remaining clusters are asymmetric tops without symmetry. Here we report additional CO_2 cluster results. Calculations based on the SAPT-s potential indicate that the structure of (CO_2)10 may be slightly different from that given by Takeuchi/Murthy. An additional band is observed for each of (CO_2)13 and (CO_2)10. A feature observed at 2378.2 wn is assigned as a (CO_2)_6 parallel combination band involving the sum of a fundamental and a low-lying intermolecular vibration. Most significantly, two bands are assigned to a second isomer of (CO_2)_6. This is also a symmetric top, but now with S_4 symmetry. The two symmetric hexamer isomers observed spectroscopically correspond well with the lowest energy structures given by both the SAPT-s and Murthy intermolecular potentials. [1] J. Norooz Oliaee, M. Dehgany, N. Moazzen-Ahmadi, and A.R.W. McKellar, Phys. Chem. Chem. Phys. 13, 1297 (2011). [2] H. Takeuchi, J. Phys. Chem. A 107, 5703 (2008); C.S. Murthy, S.F. O'Shea, and I.R. McDonald, Mol. Phys. 50, 531 (1983). [3] R. Bukowski, J. Sadlej, B. Jeziorski, P. Jankowski, K. Szalewicz, S.A. Kucharski, H.L. Williams, and B.M. Rice, J. Chem. Phys. 110, 3785 (1999)

  11. Periodicity effects on compound guided waves

    NASA Astrophysics Data System (ADS)

    Chiadini, Francesco; Fiumara, Vincenzo; Scaglione, Antonio; Lakhtakia, Akhlesh

    2016-09-01

    Surface waves of different types can be compounded when a homogeneous layer is sandwiched between two half spaces filled with dissimilar periodically non-homogeneous dielectric materials and the intermediate layer is sufficiently thin. We solved the boundary-value problem for compound waves guided by a layer of a homogeneous and isotropic (metal or dielectric) material sandwiched between a structurally chiral material (SCM) and a periodically multi-layered isotropic dielectric material. We found that the periodicity of the SCM is crucial to excite a multiplicity of compound guided waves with strong coupling between the two interfaces.

  12. Development of potential manufacturing routes for substituted thiophenes – Preparation of halogenated 2-thiophenecarboxylic acid derivatives as building blocks for a new family of 2,6-dihaloaryl 1,2,4-triazole insecticides

    PubMed Central

    Hull, John W; Romer, Duane R; Podhorez, David E; Ash, Mezzie L; Brady, Christine H

    2007-01-01

    Background Dow AgroSciences has been investigating a new family of functionalized 2,6-dihaloaryl 1,2,4-triazole insecticides featuring specifically targeted insecticidal activities coupled with low mammalian toxicity. With broad spectrum control of both chewing and sap-feeding pests in mind, this family of compounds has been under investigation for aphid, mite, and whitefly control in food crop protection as well as ornamental applications. Two specific targets for development have been the 2,6-dihalo 1,2,4-triazoles XR-693 and XR-906, which require a supply of the halogenated 2-thiophenecarboxylic acid derivatives 1, 2, and 3 for assembly of the C-ring portion of the triazole products. Results Potential manufacturing routes to three halogenated 2-thiophenecarboxylic acid derivatives 4-bromo-3-methyl-2-thiophenecarbonyl chloride 1, 3,4,5-trichloro-2-thiophenecarbonyl chloride 2, and 3,4,5-trichloro-2-thiophenecarbonitrile 3 from commercially available thiophene raw materials have been developed and demonstrated on a laboratory scale. A one-pot bromination/debromination procedure developed for 3-methylthiophene gave 2,4-dibromo-3-methylthiophene. Carboxylic acid functionality was then introduced either by a Grignard metallation followed by carbonation with CO2, or by a palladium catalyzed carbonylation procedure under CO pressure. The vapor phase chlorination of 2-thiophenecarbonitrile with chlorine gas at 500°C with an average residence time of 6 seconds gave 3,4,5-trichloro-2-thiophenenitrile 3 in a 69% distilled yield, a process that was carried out on a multi-kilogram scale in the laboratory. Finally, a route for the preparation of 3,4,5-trichloro-2-thiophenecarbonyl chloride 2 was developed from tetrachlorothiophene via either a lithiation reaction with n-butyllithium in MTBE solvent, or by a previously reported Grignard method using 1,2-dibromoethane as activator, followed by carbonation of the anion with CO2 to give the trichloro-2-thiophenecarboxylic acid

  13. Crystal structure of [bis-(2,6-diiso-propyl-phen-yl) phosphato-κO]tris-(methanol-κO)lithium methanol monosolvate.

    PubMed

    Minyaev, Mikhail E; Nifant'ev, Ilya E; Tavtorkin, Alexander N; Korchagina, Sof'ya A; Zeynalova, Shadana Sh

    2015-05-01

    Crystals of the title compound, [Li{OOP(O-2,6-(i)Pr2C6H3)2}(CH3OH)3]·CH3OH or [Li(C24H34O4P)(CH3OH)3]·CH3OH, have been formed in the reaction between HOOP(O-2,6-(i)Pr2C6H3)2 and LiOH in methanol. The title compound is of inter-est as it represents the first reported crystal structure of the family of lithium phosphate diesters. The {Li(CH3OH)3[O2P(O-(i)Pr2C6H3)2]} unit displays the Li atom in a slightly distorted tetra-hedral coordination environment and exhibits one intra-molecular O-H⋯O hydrogen bond between a coordinating methanol mol-ecule and the terminal non-coordinating O atom of the phosphate group. The unit is connected with two non-coordinating methanol mol-ecules through two inter-molecular O-H⋯O hydrogen bonds, and with a neighbouring unit through two other O-H⋯O inter-actions. These inter-molecular hydrogen bonds lead to the formation of infinite chains along [100]. There are no significant inter-actions between the chains.

  14. Superconductivity in plutonium compounds

    NASA Astrophysics Data System (ADS)

    Sarrao, J. L.; Bauer, E. D.; Mitchell, J. N.; Tobash, P. H.; Thompson, J. D.

    2015-07-01

    Although the family of plutonium-based superconductors is relatively small, consisting of four compounds all of which crystallize in the tetragonal HoCoGa5 structure, these materials serve as an important bridge between the known Ce- and U-based heavy fermion superconductors and the high-temperature cuprate superconductors. Further, the partial localization of 5f electrons that characterizes the novel electronic properties of elemental plutonium appears to be central to the relatively high superconducting transition temperatures that are observed in PuCoGa5, PuRhGa5, PuCoIn5, and PuRhIn5.

  15. Spatial light modulation in compound semiconductor materials

    NASA Technical Reports Server (NTRS)

    Cheng, Li-Jen (Inventor); Gheen, Gregory O. (Inventor); Partovi, Afshin (Inventor)

    1990-01-01

    Spatial light modulation (22) in a III-V single crystal (12), e.g., gallium arsenide, is achieved using the photorefractive effect. Polarization rotation created by beam coupling is utilized in one embodiment. In particular, information (16)on a control beam (14) incident on the crystal is transferred to an input beam (10), also incident on the crystal. An output beam (18) modulated in intensity is obtained by passing the polarization-modulated input beam through a polarizer (20).

  16. Compound Semiconductor Materials, Devices and Circuits

    DTIC Science & Technology

    1988-06-01

    Semiconductors", L.A. Coldren, J.G. Mendoza - Alvarez and R.H. Yan, Aopl. Phys. Lett., 51, 792-794 (1987). JSEP PUBLICATIONS AND PRESENTATIONS 1. "Room...self-consistent Monte Carlo transport formulation and its applicat... to small graded heterostructure devices; (e) optical modulation based on the...L.F. Eastman 1 0 TASK 3 FUNDAMENTAL PHENOMENON IN ULTRASHORT DEVICES E.D. Wolf, L.F. Eastman and P.J. Tasker 1 9 TASK 4 ENSEMBLE MONTE CARLO

  17. Synthesis, characterization, photophysical, and anion-binding studies of luminescent heteroleptic bis-tridentate ruthenium(II) complexes based on 2,6-bis(benzimidazole-2-yl)pyridine and 4'-substituted 2,2':6',2'' terpyridine derivatives.

    PubMed

    Bhaumik, Chanchal; Das, Shyamal; Saha, Debasish; Dutta, Supriya; Baitalik, Sujoy

    2010-06-07

    A series of heteroleptic tridentate ruthenium(II) complexes of composition [(H(2)pbbzim)Ru(tpy-X)](PF(6))(2) (1-7), where H(2)pbbzim = 2,6-bis(benzimidazole-2-yl)pyridine and tpy-X = 4'-substituted terpyridine ligands with X = H, p-methyl phenyl (PhCH(3)), p-bromomethylphenyl (PhCH(2)Br), p-dibromomethylphenyl (PhCHBr(2)), p-cyanomethylphenyl (PhCH(2)CN), p-triphenylphosphonium methylphenyl bromide (PhCH(2)PPh(3)Br), and 4'-phenylformyl (PhCHO) groups, has been synthesized and characterized by using standard analytical and spectroscopic techniques. These compounds were designed to increase the excited-state lifetime of ruthenium(II) bisterpyridine-type complexes. The X-ray crystal structure of a representative compound 2, which crystallized with monoclinic space group P2(1)/c, has been determined. The absorption spectra, redox behavior, and luminescence properties of the ruthenium(II) complexes have been thoroughly investigated. All of the complexes display moderately strong luminescence at room temperature with lifetimes in the range of 10-58 ns. Correlations have been obtained for the Hammett sigma(p) parameter with their MLCT emission energies, lifetimes, redox potentials, proton NMR chemical shifts, etc. The anion binding properties of all the complexes as well as the parent ligand H(2)pbbzim have been studied in acetonitrile using absorption, emission, and (1)H NMR spectral studies, and it has been observed that the metalloreceptors act as sensors for F(-), AcO(-), and to some extent H(2)PO(4)(-). At a relatively lower concentration of anions, a 1:1 H-bonded adduct is formed; however, in the presence of an excess of anions, stepwise deprotonation of the two benzimidazole N-H fragments occurs, an event which is signaled by the development of vivid colors visible with the naked eye. The receptor-anion binding constants have been evaluated. Cyclic voltammetric (CV) measurements carried out in acetonitrile-dimethylformamide (9:1) provided evidence in favor of

  18. Dynamic compression of dense oxide (Gd3Ga5O12) from 0.4 to 2.6 TPa: Universal Hugoniot of fluid metals

    SciTech Connect

    Ozaki, N.; Nellis, W. J.; Mashimo, T.; Ramzan, M.; Ahuja, R.; Kaewmaraya, T.; Kimura, T.; Knudson, M.; Miyanishi, K.; Sakawa, Y.; Sano, T.; Kodama, R.

    2016-05-19

    Materials at high pressures and temperatures are of great current interest for warm dense matter physics, planetary sciences, and inertial fusion energy research. Shock-compression equation-of-state data and optical reflectivities of the fluid dense oxide, Gd3Ga5O12 (GGG), were measured at extremely high pressures up to 2.6 TPa (26 Mbar) generated by high-power laser irradiation and magnetically-driven hypervelocity impacts. Above 0.75 TPa, the GGG Hugoniot data approach/reach a universal linear line of fluid metals, and the optical reflectivity most likely reaches a constant value indicating that GGG undergoes a crossover from fluid semiconductor to poor metal with minimum metallic conductivity (MMC). These results suggest that most fluid compounds, e.g., strong planetary oxides, reach a common state on the universal Hugoniot of fluid metals (UHFM) with MMC at sufficiently extreme pressures and temperatures. Lastly, the systematic behaviors of warm dense fluid would be useful benchmarks for developing theoretical equation-of-state and transport models in the warm dense matter regime in determining computational predictions.

  19. Solvatochromic behaviours and structure-spectra relationships of 4-carboxyl-2,6-dinitrophenylazohydroxynaphthalenes.

    PubMed

    Adegoke, Olajire A; Idowu, Olakunle S

    2010-02-01

    Comprehensive electronic absorption spectra of a new dye series, 4-carboxyl-2,6-dinitrophenylazohydroxynaphthalenes have been investigated in solvents of varying polarities. The solvent dependent UV-vis spectral shifts were analysed using some solvent physical parameters such as refractive index, dielectric function, hydrogen bonding acceptor ability, orientation of polarization and others. The observed spectral shifts were correlated with different solute-solvent interaction mechanisms using simple and multiple linear regression analyses. The results of the curve fitting coefficients enabled us to classify the various interactions of solvents with the dyes and relate the solvatochromic behaviours to the substituent effects on the dye molecules. Charge-transfer complexation occurring between one of the congeners and N,N'-dimethylformamide was extensively studied and discovered to be both concentration- and temperature-dependent. The electronic character and the chemical nature of the solvents as well as the chemical nature of the other substituents, apart from the common hydroxyl group, are important factors for the observed solvatochromic properties of the 4-carboxyl-2, 6-dinitrophenylazohydroxynaphthalenes.

  20. Dual-resolution dose assessments for proton beamlet using MCNPX 2.6.0

    NASA Astrophysics Data System (ADS)

    Chao, T. C.; Wei, S. C.; Wu, S. W.; Tung, C. J.; Tu, S. J.; Cheng, H. W.; Lee, C. C.

    2015-11-01

    The purpose of this study is to access proton dose distribution in dual resolution phantoms using MCNPX 2.6.0. The dual resolution phantom uses higher resolution in Bragg peak, area near large dose gradient, or heterogeneous interface and lower resolution in the rest. MCNPX 2.6.0 was installed in Ubuntu 10.04 with MPI for parallel computing. FMesh1 tallies were utilized to record the energy deposition which is a special designed tally for voxel phantoms that converts dose deposition from fluence. 60 and 120 MeV narrow proton beam were incident into Coarse, Dual and Fine resolution phantoms with pure water, water-bone-water and water-air-water setups. The doses in coarse resolution phantoms are underestimated owing to partial volume effect. The dose distributions in dual or high resolution phantoms agreed well with each other and dual resolution phantoms were at least 10 times more efficient than fine resolution one. Because the secondary particle range is much longer in air than in water, the dose of low density region may be under-estimated if the resolution or calculation grid is not small enough.

  1. Infrared authentication of ginseng species: the use of the 2-6PC rule.

    PubMed

    Yap, Kevin Yi-Lwern; Lai, Tommy Kok Heng; Chan, Sui Yung; Lim, Chu Sing

    2009-01-01

    The quality of herbal products is important for ensuring efficacy and consumer safety. Traditional methods of authenticating herbs like ginseng via their morphology are hardly reliable. Different chemical constituents in herbs like ginseng tend to exhibit characteristic IR fingerprints that enable their identification. We previously introduced an IR-based protocol known as the "2-6PC rule" to categorize and identify ginseng and its products, as well as distinguishing it from morphological fakes. Here, we describe the use of this rule as a rapid and effective means of analyzing the IR spectral fingerprints of the biologically active components of ginseng, as well as distinguishing among its species. Our results show that Panax ginseng, P. quinquefolius, and P. notoginseng can be differentiated from each other. Our results also indicate the presence of starch, carbohydrates, calcium oxalate, and ginsenosides Re and Rg1 in commercial ginseng roots sold in Singapore. This work effectively demonstrates the usefulness of the 2-6PC rule as a rapid screening tool in the authentication of ginseng species.

  2. Characterization of α2,3- and α2,6-sialyltransferases from Helicobacter acinonychis

    PubMed Central

    Schur, Melissa J; Lameignere, Emilie; Strynadka, Natalie CJ; Wakarchuk, Warren W

    2012-01-01

    Genome sequence data were used to clone and express two sialyltransferase enzymes of the GT-42 family from Helicobacter acinonychis ATCC 51104, a gastric disease isolate from Cheetahs. The deposited genome sequence for these genes contains a large number of tandem repeat sequences in each of them: HAC1267 (RQKELE)15 and HAC1268 (EEKLLEFKNI)13. We obtained two clones with different numbers of repeat sequences for the HAC1267 gene homolog and a single clone for the HAC1268 gene homolog. Both genes could be expressed in Escherichia coli and sialyltransferase activity was measured using synthetic acceptor substrates containing a variety of terminal sugars. Both enzymes were shown to have a preference for N-acetyllactosamine, and they each made a product with a different linkage to the terminal galactose. HAC1267 is a mono-functional α2,3-sialyltransferase, whereas HAC1268 is a mono-functional α2,6-sialyltransferase and is the first member of GT-42 to show α2,6-sialyltransferase activity. PMID:22504533

  3. Estimation of glycated hemoglobin by 2,6-dimethylphenol: Sulphuric acid conventional method.

    PubMed

    Mallya, H M; Pattabiraman, T N

    2001-01-01

    Glycated hemoglobin levels in hemolysate of normal and diabetic patients were determined by the 2,6-dimethylphenol:57.5% sulphuric acid conventional method and the values were 0.39±025 and 0.69±0.21 moles of hydroxymethylfurfural(HMF)/mole of globin, respectively. The mean increase in glycated hemoglobin values in diabetics (1.8fold) was highly significant (p<0.001). A good correlation (r=0.95) was found between the glycated hemoglobin values obtained by this method and the phenol:sulphuric acid method. The values obtained by former method were about 1.2-1.4 times the values by the phenol:sulphuric acid method. This study indicates that conventional 2,6-dimethylphenol: 57.5% sulphuric acid method is more sensitive for the estimation of glycated hemoglobin than any other method based on the same principle. It is less time consuming, reliable and hence can be employed for the routine laboratory estimation of glycated hemoglobin for the assessment of glycemic control.

  4. 2,6-Pyridodicarboxamide-Bridged Triptycene Molecular Transmission Devices: Converting Rotation to Rocking Vibration.

    PubMed

    Wang, Guangxia; Ma, Lishuang; Xiang, Junfeng; Wang, Ying; Chen, Xuebo; Che, Yanke; Jiang, Hua

    2015-11-20

    A series of N(2),N(6)-bis(triptycene-9-yl)pyridine-2,6-dicarboxamides 1-4 were designed and synthesized. Due to rotational constraint of the 2,6-diamidopyridine bridge, the triptycene components in the systems are held together. X-ray structures of 1-4 show that the molecules adopt a gear-like geometry in the solid states. DFT (B3LYP/6-31G(d)) calculations predict the gear-like C2 conformation as global minimum structures for 1 and 2 and suggest that, through a slippage transition process, rotation of one triptycene component would give rise to a rocking vibration of the counter component due to the barrier for rotation of the triptycene components. VT NMR studies on 1-4 show that the pair of triptycene components undergo ceaseless slippage at room temperature but nearly freeze at temperatures as low as 183 K. Decreasing the temperature freezes the slippage between triptycene components as well, thus producing the appearance of phase isomers of 3 and 4. The dynamic features of the studied molecules indicate that this kind of molecule is able to function as a kind of molecular transmission device for transforming the mode of motion from rotation to rocking vibration.

  5. New 7-arylpiperazinylalkyl-8-morpholin-4-yl-purine-2,6-dione derivatives with anxiolytic activity - Synthesis, crystal structure and structure-activity study

    NASA Astrophysics Data System (ADS)

    Chłoń-Rzepa, Grażyna; Żmudzki, Paweł; Pawłowski, Maciej; Wesołowska, Anna; Satała, Grzegorz; Bojarski, Andrzej J.; Jabłoński, Mateusz; Kalinowska-Tłuścik, Justyna

    2014-06-01

    On the basis of our earlier studies with serotonin (5-HT) receptor ligands in the group of long-chain arylpiperazines (LCAPs), a new series of 7-arylpiperazinylalkyl-8-morpholin-4-yl-purine-2,6-dione derivatives (5-12) has been designed, synthesised and studied in vitro for their affinity for 5-HT1A, 5-HT2A, 5-HT6 and 5-HT7 receptors. The introduction of o-OCH3 and m-Cl into the phenylpiperazinyl moiety as well as the elongation of the linker between purine-2,6-dione core and arylpiperazine fragment modified the affinity for the tested 5-HT receptors. The structures of compounds 9-11 (hydrochloride salts) were confirmed by an X-ray diffraction method. All molecules adopted a different conformation in the crystal. The strongest observed type of interaction is a charge assisted hydrogen bond N+-H⋯Cl-. Additionally, the π-π interactions between 1,3-dimethyl-3,7-dihydropurine-2,6-dione cores of the neighbouring molecules were also observed. As it is observed in the presented crystal structures, the morpholine ring (a potential donor and acceptor of the hydrogen bonds) seems to be an attractive substituent, that may support binding to the non-specific sites of 5-HT receptors. Another interesting feature is the mutual orientation of rings in the arylpiperazine fragment, with plausible influence on ligand-receptor recognition. For compound 10, with strong 5-HT1A binding affinity, the mutual orientation of rings is determined by the intramolecular weak C-H⋯O hydrogen bond. This observation may contribute to a better understanding of the more selective binding of o-OCH3 arylpiperazine derivatives to the 5-HT1A receptor.

  6. Aerobic biodegradation of 2,4-DNT and 2,6-DNT: performance characteristics and biofilm composition changes in continuous packed-bed bioreactors.

    PubMed

    Paca, J; Halecky, M; Barta, J; Bajpai, R

    2009-04-30

    This manuscript deals with continuous experiments for biodegradation of individual dinitrotoluenes by a defined mixed culture in packed-bed reactors (PBRs) containing either poraver or fire-clay as packing material. Removal efficiencies and volumetric biodegradation rates were measured as a function of the loading rate of 2,4-dinitrotoluene (2,4-DNT) and 2,6-dinitrotoluene (2,6-DNT) under steady-state conditions. The poraver reactor showed higher removal efficiencies for both the DNTs. The removal efficiency for 2,4-DNT remained greater than 90% in the poraver reactor whereas it dropped steadily from 85 to 65% in the fire-clay reactor as the organic loading rates were increased from 19 to 60 mg L(-1)day(-1). Similar trends were seen for the volumetric degradation rate as well. In both the reactors, 2,4-DNT degraded more effectively than 2,6-DNT. The microbial consortium was characterized both in the inoculum as well as in the operating PBR. Cell numbers per gram dry packing material were similar in the two reactors. However, there was a distinct difference in the nature of microorganisms that were found in the two packings. The fire-clay contained a larger number of cells that were not primary degraders of DNTs.

  7. Synthesis, in vitro and in silico screening of ethyl 2-(6-substituted benzo[d]thiazol-2-ylamino)-2-oxoacetates as protein-tyrosine phosphatase 1B inhibitors.

    PubMed

    Navarrete-Vazquez, Gabriel; Ramírez-Martínez, Marleth; Estrada-Soto, Samuel; Nava-Zuazo, Carlos; Paoli, Paolo; Camici, Guido; Escalante-García, Jaime; Medina-Franco, José L; López-Vallejo, Fabian; Ortiz-Andrade, Rolffy

    2012-07-01

    The ethyl 2-(6-substituted benzo[d]thiazol-2-ylamino)-2-oxoacetate derivatives (OX 1-9) were prepared using a one-step reaction. The in vitro inhibitory activity of the compounds against protein tyrosine phosphatase 1B (PTP-1B) was evaluated. Compounds OX-(1, 6 and 7) were rapid reversible (mixed-type) inhibitors of PTP-1B with IC(50) values in the low micro-molar range. The most active compounds OX-(1, 6 and 7) were docked into the crystal structure of PTP-1B. Docking results indicate potential hydrogen bond interactions between the oxamate group in all compounds and the catalytic amino acid residues Arg221 and Ser216. The compounds were evaluated for their in vivo hypoglycemic activity, showing significant lowering of plasma glucose concentration in acute normoglycemic model and oral glucose tolerance test similarly at the effect exerted for hypoglycemic drug glibenclamide.

  8. Organic electronic devices using phthalimide compounds

    DOEpatents

    Hassan, Azad M.; Thompson, Mark E.

    2012-10-23

    Organic electronic devices comprising a phthalimide compound. The phthalimide compounds disclosed herein are electron transporters with large HOMO-LUMO gaps, high triplet energies, large reduction potentials, and/or thermal and chemical stability. As such, these phthalimide compounds are suitable for use in any of various organic electronic devices, such as OLEDs and solar cells. In an OLED, the phthalimide compounds may serve various functions, such as a host in the emissive layer, as a hole blocking material, or as an electron transport material. In a solar cell, the phthalimide compounds may serve various functions, such as an exciton blocking material. Various examples of phthalimide compounds which may be suitable for use in the present invention are disclosed.

  9. Organic electronic devices using phthalimide compounds

    DOEpatents

    Hassan, Azad M.; Thompson, Mark E.

    2013-03-19

    Organic electronic devices comprising a phthalimide compound. The phthalimide compounds disclosed herein are electron transporters with large HOMO-LUMO gaps, high triplet energies, large reduction potentials, and/or thermal and chemical stability. As such, these phthalimide compounds are suitable for use in any of various organic electronic devices, such as OLEDs and solar cells. In an OLED, the phthalimide compounds may serve various functions, such as a host in the emissive layer, as a hole blocking material, or as an electron transport material. In a solar cell, the phthalimide compounds may serve various functions, such as an exciton blocking material. Various examples of phthalimide compounds which may be suitable for use in the present invention are disclosed.

  10. Organic electronic devices using phthalimide compounds

    DOEpatents

    Hassan, Azad M.; Thompson, Mark E.

    2010-09-07

    Organic electronic devices comprising a phthalimide compound. The phthalimide compounds disclosed herein are electron transporters with large HOMO-LUMO gaps, high triplet energies, large reduction potentials, and/or thermal and chemical stability. As such, these phthalimide compounds are suitable for use in any of various organic electronic devices, such as OLEDs and solar cells. In an OLED, the phthalimide compounds may serve various functions, such as a host in the emissive layer, as a hole blocking material, or as an electron transport material. In a solar cell, the phthalimide compounds may serve various functions, such as an exciton blocking material. Various examples of phthalimide compounds which may be suitable for use in the present invention are disclosed.

  11. EFFECTS OF RADIATION ON FERROELECTRIC AND FERRIMAGNETIC MATERIALS. PART II. FERRIMAGNETIC MATERIALS

    DTIC Science & Technology

    FERRITES , *FERROELECTRIC MATERIALS, *FERROMAGNETIC MATERIALS, *FERROMAGNETISM, *GARNET, *HYSTERESIS, *MAGNETIC MATERIALS, DIELECTRICS, FAST NEUTRONS... SAMARIUM , ARTIFICIAL SATELLITES, SHIELDING, SIMULATION, SPACE ENVIRONMENTS, SPACECRAFT, YTTRIUM COMPOUNDS.

  12. Compound cycle engine program

    NASA Technical Reports Server (NTRS)

    Bobula, G. A.; Wintucky, W. T.; Castor, J. G.

    1986-01-01

    The Compound Cycle Engine (CCE) is a highly turbocharged, power compounded power plant which combines the lightweight pressure rise capability of a gas turbine with the high efficiency of a diesel. When optimized for a rotorcraft, the CCE will reduce fuel burned for a typical 2 hr (plus 30 min reserve) mission by 30 to 40 percent when compared to a conventional advanced technology gas turbine. The CCE can provide a 50 percent increase in range-payload product on this mission. A program to establish the technology base for a Compound Cycle Engine is presented. The goal of this program is to research and develop those technologies which are barriers to demonstrating a multicylinder diesel core in the early 1990's. The major activity underway is a three-phased contract with the Garrett Turbine Engine Company to perform: (1) a light helicopter feasibility study, (2) component technology development, and (3) lubricant and material research and development. Other related activities are also presented.

  13. Comparison of structure in solid state of new 1,5- bis(4-cyano-2,6-dimethoxyphenoxy)alkanes by means of 13C CP/MAS NMR and X-ray diffraction

    NASA Astrophysics Data System (ADS)

    Żabiński, Jerzy; Wolska, Irena; Maciejewska, Dorota

    2007-05-01

    The synthesis and structural studies in solid state of new 1,5- bis(4-cyano-2,6-dimethoxyphenoxy)-3-oxapentane 1 and 1,5- bis(4-cyano-2,6-methoxyphenoxy)pentane 2 are presented. The observed complicated network of intermolecular interaction with participation of nitrile groups could play a role in their interaction with the biological target. In vitro screen against 60 human tumor cell lines revealed that compound 1 has promising growth inhibitory power GI 50 against SR (leukemia) and HOP-92 (non-small lung cancer) equal to 4.33 ×10 -6 and 1.03 ×10 -5 M, respectively.

  14. The surprising lability of bis(2,2':6',2''-terpyridine)chromium(III) complexes.

    PubMed

    Constable, Edwin C; Housecroft, Catherine E; Neuburger, Markus; Schönle, Jonas; Zampese, Jennifer A

    2014-05-21

    The complex [Cr(tpy)(O3SCF3)3] (tpy = 2,2':6',2''-terpyridine) is readily made from [Cr(tpy)Cl3] and is a convenient precursor to [Cr(tpy)2][PF6]3 and to [Cr(tpy)(4'-(4-tolyl)tpy)][PF6]3 and [Cr(tpy)(5,5''-Me2tpy)][PF6]3 (4'-(4-tolyl)tpy = 4'-(4-tolyl)-2,2':6',2''-terpyridine; 5,5''-Me2tpy = 5,5''-dimethyl-2,2':6',2''-terpyridine); these are the first examples of heteroleptic bis(tpy) chromium(III) complexes. The single crystal structures of 2{[Cr(tpy)2][PF6]3}·5MeCN, [Cr(tpy)(4'-(4-tolyl)tpy)][PF6]3·3MeCN and [Cr(tpy)(5,5''-Me2tpy)][PF6]3·3MeCN have been determined. Each cation contains the expected octahedral {Cr(tpy)2}(3+) unit; in all three structures, the need to accommodate three anions per cation and the solvent molecules prevents the formation of a grid-like array of cations that is typical of many lattices containing {M(tpy)2}(2+) motifs. Three reversible electrochemical processes are observed for [Cr(tpy)(4'-(4-tolyl)tpy)][PF6]3 and [Cr(tpy)(5,5''-Me2tpy)][PF6]3, consistent with those documented for [Cr(tpy)2](3+). At pH 6.36, aqueous solutions of [Cr(tpy)2][PF6]3 are stable for at least two months. However, contrary to the expectations of the d(3) Cr(3+) ion being a kinetically inert metal centre, the tpy ligands in [Cr(tpy)2](3+) are labile in the presence of base; absorption and (1)H NMR spectroscopies have been used to monitor the effects of adding NaOH to aqueous and CD3OD solutions, respectively, of the homo- and heteroleptic complexes. Ligand dissociation is also observed when [Bu4N]F is added to CD3OD solutions of the complexes, but in aqueous solution, [Cr(tpy)2][PF6]3 is stable in the presence of fluoride ion.

  15. Heterolysis of H2 Across a Classical Lewis Pair, 2,6-Lutidine-BCl3: Synthesis, Characterization, and Mechanism

    SciTech Connect

    Ginovska-Pangovska, Bojana; Autrey, Thomas; Parab, Kshitij K.; Bowden, Mark E.; Potter, Robert G.; Camaioni, Donald M.

    2015-09-10

    We report on a combined computational and experimental study of the activation of hydrogen using for 2,6-lutidine (Lut)/BCl3 Lewis pairs. Herein we describe the synthetic approach used to obtain a new FLP, Lut-BCl3 that activates molecular H2 at ~10 bar, 100 °C in toluene or lutidine as the solvent. The resulting compound is an unexpected neutral hydride, LutBHCl2, rather than the ion pair, which we attribute to ligand redistribution. The mechanism for activation was modeled with density functional theory and accurate G3(MP2)B3 theory. The dative bond in Lut-BCl3 is calculated to have a bond enthalpy of 15 kcal/mol. The separated pair is calculated to react with H2 and form the [LutH+][HBCl3–] ion pair with a barrier of 13 kcal/mol. Metathesis with LutBCl3 produces LutBHCl2 and [LutH][BCl4]. The overall reaction is exothermic by 8.5 kcal/mol. An alternative pathway was explored involving lutidine–borenium cation pair activating H2. This work was supported by the U.S. Department of Energy's (DOE) Office of Basic Energy Sciences, Division of Chemical Sciences, Biosciences, and Geosciences, and was performed in part using the Molecular Science Computing Facility (MSCF) in the William R. Wiley Environmental Molecular Sciences Laboratory, a DOE national scientific user facility sponsored by the Department of Energy's Office of Biological and Environmental Research and located at the Pacific Northwest National Laboratory (PNNL). PNNL is operated by Battelle for DOE.

  16. Determination of bisphenol-type endocrine disrupting compounds in food-contact recycled-paper materials by focused ultrasonic solid-liquid extraction and ultra performance liquid chromatography-high resolution mass spectrometry.

    PubMed

    Pérez-Palacios, David; Fernández-Recio, Miguel Ángel; Moreta, Cristina; Tena, María Teresa

    2012-09-15

    Focused ultrasonic solid-liquid extraction (FUSLE) and reverse-phase ultra performance liquid chromatography (UPLC) coupled to a quadrupole-time of flight mass spectrometer (Q-TOF-MS) was applied to the determination of bisphenol-type endocrine disrupting compounds (EDCs) in food-contact recycled-paper materials. Recycled paper is a potential source of EDCs. Bisphenol A (BPA), bisphenol F (BPF) and their derivatives bisphenol A diglycidyl ether (BADGE) and bisphenol F diglycidyl ether (BFDGE) are used for the production of epoxy resins employed in the formulation of printing inks. The FUSLE of bisphenol-type EDCs from packaging is reported for the first time. First, different extraction solvents were studied and methanol was selected. Then, the main FUSLE factors affecting the extraction efficiency (solvent volume, extraction time and ultrasonic irradiation power) were studied by means of a central composite design. The FUSLE conditions selected for further experiments were 20 ml of methanol at ultrasonic amplitude of 100% for 5s. Finally, the number of extraction cycles necessary for complete extraction was established in two. The analysis of the FUSLE extracts was carried out by UPLC-Q-TOF-MS with electrospray ionization and the determination of the four analytes took place in only 4 min. The FUSLE and UPLC-ESI-QTOF-MS method was validated and applied to the analysis of different food-contact recycled-paper-based materials and packaging. The proposed method provided recoveries from 72% to 97%, repeatability and intermediate precision under 9% and 14%, respectively, and detection limits of 0.33, 0.16, 0.65 and 0.40 μg/g for BPA, BPF, BADGE and BFDGE, respectively. The analysis of paper and cardboard samples confirmed the presence of EDCs in these packaging.

  17. Structure of the plant photosystem I supercomplex at 2.6 Å resolution.

    PubMed

    Mazor, Yuval; Borovikova, Anna; Caspy, Ido; Nelson, Nathan

    2017-03-01

    Four elaborate membrane complexes carry out the light reaction of oxygenic photosynthesis. Photosystem I (PSI) is one of two large reaction centres responsible for converting light photons into the chemical energy needed to sustain life. In the thylakoid membranes of plants, PSI is found together with its integral light-harvesting antenna, light-harvesting complex I (LHCI), in a membrane supercomplex containing hundreds of light-harvesting pigments. Here, we report the crystal structure of plant PSI-LHCI at 2.6 Å resolution. The structure reveals the configuration of PsaK, a core subunit important for state transitions in plants, a conserved network of water molecules surrounding the electron transfer centres and an elaborate structure of lipids bridging PSI and its LHCI antenna. We discuss the implications of the structure for energy transfer and the evolution of PSI.

  18. Sensitivity of 2,6-Diamino-3, 5-Dinitropyrazine-1-Oxide

    SciTech Connect

    Tarver, C M; Urtiew, P A; Tran, T D

    2005-01-20

    The thermal and shock sensitivities of plastic bonded explosive formations based on 2,6-diamino-3,5-dinitropyrazine-1-oxide (commonly called LLM-105 for Lawrence Livermore Molecule No.105) are reported. The One Dimensional Time to Explosion (ODTX) apparatus was used to generate times to thermal explosion at various initial temperatures. A four-reaction chemical decomposition model was developed to calculate the time to thermal explosion versus inverse temperature curve. Three embedded manganin pressure gauge experiments were fired at different initial pressures to measure the pressure buildup and the distance required for transition to detonation. An Ignition and Growth reactive model was calibrated to this shock initiation data. LLM-105 exhibited thermal and shock sensitivities intermediate between those of triaminotrinitrobenzene (TATB) and octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazine (HMX).

  19. Chemical and rheological properties of the beta-glucan produced by Pediococcus parvulus 2.6.

    PubMed

    Velasco, Susana E; Areizaga, Javier; Irastorza, Ana; Dueñas, Maria T; Santamaria, Antxon; Muñoz, María E

    2009-03-11

    Some physicochemical and rheological properties of the exopolysaccharide (EPS) produced by Pediococcus parvulus 2.6 were examined. Structural characterization by NMR ((1)H and 2D-COSY) showed that the same EPS, a 2-substituted (1,3)-beta-D-glucan, was synthesized irrespective of sugar source used for growth (glucose, fructose, or maltose). The molecular masses of these beta-glucans were always very high (>10(6) Da) and influenced by the culture medium or sugar source. The steady shear rheological experiments showed that all concentrations of the beta-glucan aqueous solutions exhibited a pseudoplastic behavior at high shear rates. Viscoelastic behavior of beta-glucan solutions was determined by dynamic oscillatory analysis. A critical concentration of 0.35% associated with the appearance of entanglements was calculated. The beta-glucan adopts an ordered hydrogen bond dependent helical conformation in neutral and slightly alkaline aqueous solutions, which was partly denatured under more alkaline conditions.

  20. Design and experiment studies of a 2.6-MV diverter system

    NASA Astrophysics Data System (ADS)

    Hu, Yixiang; Zeng, Jiangtao; Jiang, Xiaofeng; Wang, Zhiguo; Liang, Tianxue; Qiu, Ai'ci

    2017-01-01

    Malfunctions of the Marx pre-fire or in the event that the main switch does not close were analyzed. Principles of the diverter system for protection of those events were introduced in detail. A 2.6 MV diverter system, consisting of an oil trigger switch and a Marx-coupled trigger generator, was developed. Based on "JianGuang-I" facility, a diverter-system test stand was established. And experiments with 2.3-MV working voltages were carried out to study the performance of this diverter system. Experiment results show that the time delay of this diverter system (from the beginning of the Marx erection to the time that the diverter-switch closes) is about 320 ns and its jitter (standard deviation) is about 8.9 ns. This diverter system has been tested more than 180 shots, and no problem has been encountered yet.