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Sample records for based ternary compounds

  1. Towards tailoring the magnetocaloric response in FeRh-based ternary compounds

    SciTech Connect

    Barua, Radhika Jiménez-Villacorta, Félix; Lewis, L. H.

    2014-05-07

    In this work, we demonstrate that the magnetocaloric response of FeRh-based compounds may be tailored for potential magnetic refrigeration applications by chemical modification of the FeRh lattice. Alloys of composition Fe(Rh{sub 1−x}A{sub x}) or (Fe{sub 1−x}B{sub x})Rh (A = Cu, Pd; B = Ni; 0 < x < 0.06) were synthesized via arc-melting and subsequent annealing in vacuum at 1000 °C for 48 h. The magnetocaloric properties of the FeRh-based systems were determined using isothermal M(H) curves measured in the vicinity of the magnetostructural temperature (T{sub t}). It is found that the FeRh working temperature range (δT{sub FWHM}) may be chemically tuned over a wide temperature range, 100 K ≤ T ≤ 400 K. While elemental substitution consistently decreases the magnetic entropy change (ΔS{sub mag}) of the FeRh-based ternary alloys from that of the parent FeRh compound (ΔS{sub mag},{sub FeRh} ∼ 17 J/kg K; ΔS{sub mag,FeRh-ternary =} 7–14 J/kg K at H{sub app} = 2 T), the net refrigeration capacity (RC), defined as the amount of heat that can be transferred during one magnetic refrigeration cycle, of the modified systems is significantly higher (RC{sub FeRh} ∼ 150 J/kg; RC{sub FeRh-ternary =} 170–210 J/kg at H{sub app} = 2 T). These results are attributed to stoichiometry-induced changes in the FeRh electronic band structure and beneficial broadening of the magnetostructural transition due to local chemical disorder.

  2. Ternary compound electrode for lithium cells

    DOEpatents

    Raistrick, I.D.; Godshall, N.A.; Huggins, R.A.

    1980-07-30

    Lithium-based cells are promising for applications such as electric vehicles and load-leveling for power plants since lithium is very electropositive and of light weight. One type of lithium-based cell utilizes a molten salt electrolyte and normally is operated in the temperature range of about 350 to 500/sup 0/C. Such high temperature operation accelerates corrosion problems. The present invention provides an electrochemical cell in which lithium is the electroactive species. The cell has a positive electrode which includes a ternary compound generally represented as Li-M-O, wherein M is a transition metal. Corrosion of the inventive cell is considerably reduced.

  3. Ternary compound electrode for lithium cells

    DOEpatents

    Raistrick, Ian D.; Godshall, Ned A.; Huggins, Robert A.

    1982-01-01

    Lithium-based cells are promising for applications such as electric vehicles and load-leveling for power plants since lithium is very electropositive and of light weight. One type of lithium-based cell utilizes a molten salt electrolyte and normally is operated in the temperature range of about 350.degree.-500.degree. C. Such high temperature operation accelerates corrosion problems. The present invention provides an electrochemical cell in which lithium is the electroactive species. The cell has a positive electrode which includes a ternary compound generally represented as Li-M-O, wherein M is a transition metal. Corrosion of the inventive cell is considerably reduced.

  4. More statistics on intermetallic compounds - ternary phases.

    PubMed

    Dshemuchadse, Julia; Steurer, Walter

    2015-05-01

    How many different intermetallic compounds are known so far, and in how many different structure types do they crystallize? What are their chemical compositions, the most abundant ones and the rarest ones? These are some of the questions we are trying to find answers for in our statistical analysis of the structures of the 20,829 intermetallic phases included in the database Pearson's Crystal Data, with the goal of gaining insight into some of their ordering principles. In the present paper, we focus on the subset of 13,026 ternary intermetallics, which crystallize in 1391 different structure types; remarkably, 667 of them have just one representative. What makes these 667 structures so unique that they are not adopted by any other of the known intermetallic compounds? Notably, ternary compounds are known in only 5109 of the 85,320 theoretically possible ternary intermetallic systems so far. In order to get an overview of their chemical compositions we use structure maps with Mendeleev numbers as ordering parameters.

  5. DNA Cleavage, Cytotoxic Activities, and Antimicrobial Studies of Ternary Copper(II) Complexes of Isoxazole Schiff Base and Heterocyclic Compounds

    PubMed Central

    Chityala, Vijay Kumar; Sathish Kumar, K.; Macha, Ramesh; Tigulla, Parthasarathy; Shivaraj

    2014-01-01

    Novel mixed ligand bivalent copper complexes [Cu. L. A. ClO4] and [Cu. L. A] where “L” is Schiff bases, namely 2-((3,4-dimethylisoxazol-5-ylimino)methyl)-4-bromophenol (DMIIMBP)/2-((3,4-dimethylisoxazol-5-ylimino)methyl)-4-chlorophenol (DMIIMCP), and “A” is heterocyclic compound, such as 1,10-phenanthroline (phen)/2,21-bipyridyl (bipy)/8-hydroxyquinoline (oxine)/5-chloro-8-hydroxyquinoline (5-Cl-oxine), have been synthesized. These complexes have been characterized by IR, UV-Vis, ESR, elemental analysis, magnetic moments, TG, and DTA. On the basis of spectral studies and analytical data, five-coordinated square pyramidal/four-coordinated square planar geometry is assigned to all complexes. The ligands and their ternary complexes with Cu(II) have been screened for antimicrobial activity against bacteria and fungi by paper disc method. The antimicrobial studies of Schiff bases and their metal complexes showed significant activity and further it is observed that the metal complexes showed more activity than corresponding Schiff bases. In vitro antitumor activity of Cu(II) complexes was assayed against human cervical carcinoma (HeLa) cancer cells and it was observed that few complexes exhibit good antitumor activity on HeLa cell lines. The DNA cleavage studies have also been carried out on pBR 322 and it is observed that these Cu(II) complexes are capable of cleaving supercoiled plasmid DNA in the presence of H2O2 and UV light. PMID:24895493

  6. Ternary compound thin film solar cells

    NASA Technical Reports Server (NTRS)

    Kazmerski, L. L.

    1975-01-01

    A group of ternary compound semiconductor (I-III-VI2) thin films for future applications in photovoltaic devices is proposed. The consideration of these materials (CuInSe2, CuInTe2 and especially CuInS2) for long range device development is emphasized. Much of the activity to date has been concerned with the growth and properties of CuInX2 films. X-ray and electron diffraction analyses, Hall mobility and coefficient, resistivity and carrier concentration variations with substrate and film temperature as well as grain size data have been determined. Both p- and n-type films of CuInS2 and CuInSe2 have been produced. Single and double source deposition techniques have been utilized. Some data have been recorded for annealed films.

  7. Crystal Growth of Ternary Compound Semiconductors in Low Gravity Environment

    NASA Technical Reports Server (NTRS)

    Su, Ching-Hua

    2014-01-01

    A low gravity material experiment will be performed in the Material Science Research Rack (MSRR) on International Space Station (ISS). There are two sections of the flight experiment: (I) crystal growth of ZnSe and related ternary compounds, such as ZnSeS and ZnSeTe, by physical vapor transport (PVT) and (II) melt growth of CdZnTe by directional solidification. The main objective of the project is to determine the relative contributions of gravity-driven fluid flows to the compositional distribution, incorporation of impurities and defects, and deviation from stoichiometry observed in the grown crystals as results of buoyancy-driven convection and growth interface fluctuations caused by irregular fluid-flows on Earth. The investigation consists of extensive ground-based experimental and theoretical research efforts and concurrent flight experimentation. This talk will focus on the ground-based studies on the PVT crystal growth of ZnSe and related ternary compounds. The objectives of the ground-based studies are (1) obtain the experimental data and conduct the analyses required to define the optimum growth parameters for the flight experiments, (2) perfect various characterization techniques to establish the standard procedure for material characterization, (3) quantitatively establish the characteristics of the crystals grown on Earth as a basis for subsequent comparative evaluations of the crystals grown in a low-gravity environment and (4) develop theoretical and analytical methods required for such evaluations. ZnSe and related ternary compounds have been grown by vapor transport technique with real time in-situ non-invasive monitoring techniques. The grown crystals have been characterized extensively by various techniques to correlate the grown crystal properties with the growth conditions.

  8. Tunable multifunctional topological insulators in ternary Heusler compounds.

    PubMed

    Chadov, Stanislav; Qi, Xiaoliang; Kübler, Jürgen; Fecher, Gerhard H; Felser, Claudia; Zhang, Shou Cheng

    2010-07-01

    Recently the quantum spin Hall effect was theoretically predicted and experimentally realized in quantum wells based on the binary semiconductor HgTe (refs 1-3). The quantum spin Hall state and topological insulators are new states of quantum matter interesting for both fundamental condensed-matter physics and material science. Many Heusler compounds with C1(b) structure are ternary semiconductors that are structurally and electronically related to the binary semiconductors. The diversity of Heusler materials opens wide possibilities for tuning the bandgap and setting the desired band inversion by choosing compounds with appropriate hybridization strength (by the lattice parameter) and magnitude of spin-orbit coupling (by the atomic charge). Based on first-principle calculations we demonstrate that around 50 Heusler compounds show band inversion similar to that of HgTe. The topological state in these zero-gap semiconductors can be created by applying strain or by designing an appropriate quantum-well structure, similar to the case of HgTe. Many of these ternary zero-gap semiconductors (LnAuPb, LnPdBi, LnPtSb and LnPtBi) contain the rare-earth element Ln, which can realize additional properties ranging from superconductivity (for example LaPtBi; ref. 12) to magnetism (for example GdPtBi; ref. 13) and heavy fermion behaviour (for example YbPtBi; ref. 14). These properties can open new research directions in realizing the quantized anomalous Hall effect and topological superconductors.

  9. A comparison between HfO2/Al2O3 nano-laminates and ternary HfxAlyO compound as the dielectric material in InGaAs based metal-oxide-semiconductor (MOS) capacitors

    NASA Astrophysics Data System (ADS)

    Krylov, Igor; Pokroy, Boaz; Eizenberg, Moshe; Ritter, Dan

    2016-09-01

    We compare the electrical properties of HfO2/Al2O3 nano-laminates with those of the ternary HfxAlyO compound in metal oxide semiconductor (MOS) capacitors. The dielectrics were deposited by atomic layer deposition on InGaAs. Water, ozone, and oxygen plasma were tested as oxygen precursors, and best results were obtained using water. The total dielectric thickness was kept constant in our experiments. It was found that the effective dielectric constant increased and the leakage current decreased with the number of periods. Best results were obtained for the ternary compound. The effect of the sublayer thicknesses on the electrical properties of the interface was carefully investigated, as well as the role of post-metallization annealing. Possible explanations for the observed trends are provided. We conclude that the ternary HfxAlyO compound is more favorable than the nano-laminates approach for InGaAs based MOS transistor applications.

  10. Neutron Damage and MAX Phase Ternary Compounds

    SciTech Connect

    Barsoum, Michael; Hoffman, Elizabeth; Sindelar, Robert; Garcua-Duaz, Brenda; Kohse, Gordon

    2014-06-17

    The Demands of Gen IV nuclear power plants for long service life under neutron radiation at high temperature are severe. Advanced materials that would withstand high temperatures (up to 1000+ C) to high doses in a neutron field would be ideal for reactor internal structures and would add to the long service life and reliability of the reactors. The objective of this work is to investigate the response of a new class of machinable, conductive, layered, ternary transition metal carbides and nitrides - the so-called MAX phases - to low and moderate neutron dose levels.

  11. Hardness and Microstructure of Binary and Ternary Nitinol Compounds

    NASA Technical Reports Server (NTRS)

    Stanford, Malcolm K.

    2016-01-01

    The hardness and microstructure of twenty-six binary and ternary Nitinol (nickel titanium, nickel titanium hafnium, nickel titanium zirconium and nickel titanium tantalum) compounds were studied. A small (50g) ingot of each compound was produced by vacuum arc remelting. Each ingot was homogenized in vacuum for 48 hr followed by furnace cooling. Specimens from the ingots were then heat treated at 800, 900, 1000 or 1100 degree C for 2 hr followed by water quenching. The hardness and microstructure of each specimen was compared to the baseline material (55-Nitinol, 55 at.% nickel - 45 at.% titanium, after heat treatment at 900 degC). The results show that eleven of the studied compounds had higher hardness values than the baseline material. Moreover, twelve of the studied compounds had measured hardness values greater 600HV at heat treatments from 800 to 900 degree C.

  12. 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.

  13. 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.

  14. A Thermodynamic Approach to Predict Formation Enthalpies of Ternary Systems Based on Miedema's Model

    NASA Astrophysics Data System (ADS)

    Mousavi, Mahbubeh Sadat; Abbasi, Roozbeh; Kashani-Bozorg, Seyed Farshid

    2016-07-01

    A novel modification to the thermodynamic semi-empirical Miedema's model has been made in order to provide more precise estimations of formation enthalpy in ternary alloys. The original Miedema's model was modified for ternary systems based on surface concentration function revisions. The results predicted by the present model were found to be in excellent agreement with the available experimental data of over 150 ternary intermetallic compounds. The novel proposed model is capable of predicting formation enthalpies of ternary intermetallics with small discrepancies of ≤20 kJ/mol as well as providing reliable enthalpy variations.

  15. Diverse lattice dynamics in ternary Cu-Sb-Se compounds

    PubMed Central

    Qiu, Wujie; Wu, Lihua; Ke, Xuezhi; Yang, Jihui; Zhang, Wenqing

    2015-01-01

    Searching and designing materials with extremely low lattice thermal conductivity (LTC) has attracted considerable attention in material sciences. Here we systematically demonstrate the diverse lattice dynamics of the ternary Cu-Sb-Se compounds due to the different chemical-bond environments. For Cu3SbSe4 and CuSbSe2, the chemical bond strength is nearly equally distributed in crystalline bulk, and all the atoms are constrained to be around their equilibrium positions. Their thermal transport behaviors are well interpreted by the perturbative phonon-phonon interactions. While for Cu3SbSe3 with obvious chemical-bond hierarchy, one type of atoms is weakly bonded with surrounding atoms, which leads the structure to the part-crystalline state. The part-crystalline state makes a great contribution to the reduction of thermal conductivity that can only be effectively described by including a rattling-like scattering process in addition to the perturbative method. Current results may inspire new approaches to designing materials with low lattice thermal conductivities for high-performance thermoelectric conversion and thermal barrier coatings. PMID:26328765

  16. On the site preferences of ternary additions to triple defect B2 intermetallic compounds

    SciTech Connect

    Pike, L.M.; Chen, S.L.; Chang, Y.A.

    1995-12-31

    Knowledge of the site preference of ternary solute additions is essential to developing an understanding of how these solutes affect the properties of B2 intermetallic compounds. A quasichemical model will be presented which is able to predict the site preferences of dilute solute additions to triple defect B2 compounds. The only parameters required are enthalpies of formation at the stoichiometric composition. General equations are developed which can be used to determine site occupations and defect concentrations for dilute as well as non-dilute solute additions. These equations use atom pair bond enthalpies as the parameters. It is found that the site preferences of dilute additions are not always in agreement with predictions based on the solubility lobes in ternary Gibbs isotherms, Predictions for dilute additions to NiAl and FeAl are compared to experimental results found in the literature. Satisfactory correlation is found between the model and the experimental results. In addition, the predictions from the model on vacancy concentrations in Fe doped NiAl are compared to recent experimental results by the authors.

  17. Investigation of thin film solar cells based on Cu2S and ternary compounds such as CuInS2

    NASA Technical Reports Server (NTRS)

    Loferski, J. J.

    1975-01-01

    Production and characterization in thin film form of Cu2S and related Cu compounds such as CuInS2 for photovoltaic cells are examined. The low cost process technology being reported, namely the sulfurization method, is capable of producing films on various substrates. Cathodoluminescence is being used as a diagnostic tool to identify Cu(x)S and CuInS2 compounds. Also, single crystals of CuInS2 are being prepared and it is contemplated that p-n junctions will be made in such crystals.

  18. Crystal Growth of ZnSe and Related Ternary Compound Semiconductors by Vapor Transport

    NASA Technical Reports Server (NTRS)

    Su, Ching-Hua; Brebrick, R. F.; Burger, A.; Dudley, M.; Matyi, R.; Ramachandran, N.; Sha, Yi-Gao; Volz, M.; Shih, Hung-Dah

    1999-01-01

    Complete and systematic ground-based experimental and theoretical analyses on the Physical Vapor Transport (PVT) of ZnSe and related ternary compound semiconductors have been performed. The analyses included thermodynamics, mass flux, heat treatment of starting material, crystal growth, partial pressure measurements, optical interferometry, chemical analyses, photoluminescence, microscopy, x-ray diffraction and topography as well as theoretical, analytical and numerical analyses. The experimental results showed the influence of gravity orientation on the characteristics of: (1) the morphology of the as-grown crystals as well as the as-grown surface morphology of ZnSe and Cr doped ZnSe crystals; (2) the distribution of impurities and defects in ZnSe grown crystals; and (3) the axial segregation in ZnSeTe grown crystals.

  19. Half-Heusler ternary compounds as new multifunctional experimental platforms for topological quantum phenomena.

    PubMed

    Lin, Hsin; Wray, L Andrew; Xia, Yuqi; Xu, Suyang; Jia, Shuang; Cava, Robert J; Bansil, Arun; Hasan, M Zahid

    2010-07-01

    Recent discovery of spin-polarized single-Dirac-cone insulators, whose variants can host magnetism and superconductivity, has generated widespread research activity in condensed-matter and materials-physics communities. Some of the most interesting topological phenomena, however, require topological insulators to be placed in multiply connected, highly constrained geometries with magnets and superconductors, all of which thus require a large number of functional variants with materials design flexibility as well as electronic, magnetic and superconducting tunability. Given the optimum materials, topological properties open up new vistas in spintronics, quantum computing and fundamental physics. We have extended the search for topological insulators from the binary Bi-based series to the ternary thermoelectric Heusler compounds. Here we show that, although a large majority of the well-known Heuslers such as TiNiSn and LuNiBi are rather topologically trivial, the distorted LnPtSb-type (such as LnPtBi or LnPdBi, Ln = f(n) lanthanides) compounds belonging to the half-Heusler subclass harbour Z(2) = -1 topological insulator parent states, where Z(2) is the band purity product index. Our results suggest that half-Heuslers provide a new platform for deriving a host of topologically exotic compounds and their nanoscale or thin-film device versions through the inherent flexibility of their lattice parameter, spin-orbit strength and magnetic moment tunability paving the way for the realization of multifunctional topological devices.

  20. Half-Heusler ternary compounds as new multifunctional experimental platforms for topological quantum phenomena

    NASA Astrophysics Data System (ADS)

    Lin, Hsin; Wray, L. Andrew; Xia, Yuqi; Xu, Suyang; Jia, Shuang; Cava, Robert J.; Bansil, Arun; Hasan, M. Zahid

    2010-07-01

    Recent discovery of spin-polarized single-Dirac-cone insulators, whose variants can host magnetism and superconductivity, has generated widespread research activity in condensed-matter and materials-physics communities. Some of the most interesting topological phenomena, however, require topological insulators to be placed in multiply connected, highly constrained geometries with magnets and superconductors, all of which thus require a large number of functional variants with materials design flexibility as well as electronic, magnetic and superconducting tunability. Given the optimum materials, topological properties open up new vistas in spintronics, quantum computing and fundamental physics. We have extended the search for topological insulators from the binary Bi-based series to the ternary thermoelectric Heusler compounds. Here we show that, although a large majority of the well-known Heuslers such as TiNiSn and LuNiBi are rather topologically trivial, the distorted LnPtSb-type (such as LnPtBi or LnPdBi, Ln=fn lanthanides) compounds belonging to the half-Heusler subclass harbour Z2=-1 topological insulator parent states, where Z2 is the band purity product index. Our results suggest that half-Heuslers provide a new platform for deriving a host of topologically exotic compounds and their nanoscale or thin-film device versions through the inherent flexibility of their lattice parameter, spin-orbit strength and magnetic moment tunability paving the way for the realization of multifunctional topological devices.

  1. Physicochemical and molecular modeling studies of cefixime-L-arginine-cyclodextrin ternary inclusion compounds.

    PubMed

    Jadhav, Priyanka; Petkar, Bhushan; Pore, Yogesh; Kulkarni, Anita; Burade, Kishorkumar

    2013-11-01

    In an attempt to improve the physicochemical properties of cefixime (CEF), its supramolecular inclusion compounds were prepared with β-cyclodextrin (βCD) and hydroxypropyl-β-cyclodextrin (HPβCD) in presence and/or absence of ternary component L-arginine (ARG) using spray drying technique. Initially, the phase solubility studies revealed a stoichiometry of 1:1 molar ratio with an AL-type of phase solubility curve. The stability constants of binary systems were remarkably improved in presence of ARG, indicating positive effect of its addition. The inclusion complexes were characterized by FTIR, XRPD, DSC, SEM, particle size analysis, and dissolution studies. Further, molecular mechanic (MM) calculations were performed to investigate the possible orientations of CEF inside βCD cavity in presence and/or absence of ternary component. In case of physicochemical studies, the ternary systems performed well as a result of comprehensive effect of ternary complexation and particle size reduction achieved by a spray drying technology.

  2. Electroepitaxy of multicomponent systems - Ternary and quarternary compounds

    NASA Technical Reports Server (NTRS)

    Bryskiewicz, T.; Lagowski, J.; Gatos, H. C.

    1980-01-01

    A theoretical model is presented which accounts for the electroepitaxial growth kinetics and composition of multicomponent compounds in terms of mass transport in the liquid and phase diagram relationships. The mass transport in the interface is dominated by electromigration in the absence of convection and by diffusion in the presence of convection. The composition of the solid is controlled by the Peltier effect at the growth interface and by the diffusion and mobility constants of the solute components and the growth velocity (current density). Thus, for a given solution composition, the composition of the solid can be varied by varying the current density. For a given current density the composition remains constant even in the case of relatively thick epitaxial layers. All aspects of the model were found to be in good agreement with the growth and composition characteristics of Ga/x-1/Al/x/As layers.

  3. Crystal growth of ZnSe and related ternary compound semiconductors by physical vapor transport

    NASA Technical Reports Server (NTRS)

    Su, Ching-Hua

    1993-01-01

    The materials to be investigated are ZnSe and related ternary semiconducting alloys (e.g., ZnS(x)Se(1-x), ZnTe(x)Se(1-x), and Zn(1-x)Cd(x)Se). These materials are useful for opto-electronic applications such as high efficient light emitting diodes and low power threshold and high temperature lasers in the blue-green region of the visible spectrum. The recent demonstration of its optical bistable properties also makes ZnSe a possible candidate material for digital optical computers. The investigation consists of an extensive ground-based study followed by flight experimentation, and involves both experimental and theoretical work. The objectives of the ground-based work are to establish the characteristics of the crystals grown on Earth as a basis for subsequent comparative evaluations of the crystals grown in a low gravity environment and to obtain the experimental data and perform the analyses required to define the optimum parameters for the flight experiments. During the six months of the Preliminary Definition Phase, the research efforts were concentrated on the binary compound ZnSe - the purification of starting materials of Se by zone refining, the synthesis of ZnSe starting materials, the heat treatments of the starting materials, the vapor transport rate measurements, the vapor partial pressure measurements of ZnSe, the crystal growth of ZnSe by physical vapor transport, and various characterization on the grown ZnSe crystals.

  4. Moessbauer and magnetic studies of the ternary compound FeIn{sub 2}Se{sub 4}

    SciTech Connect

    Bodnar, I. V. Pauliukavets, S. A.; Trukhanov, S. V.; Fedotova, Yu. A.

    2012-05-15

    Single crystals of the ternary compound FeIn{sub 2}Se{sub 4} are grown by directional crystallization of the melt. The composition and structure of the single crystals are determined. The local states of iron ions in this compound are studied by nuclear {gamma}-resonance spectroscopy in transmission configuration. The temperature and field dependences of a specific magnetic moment for the ternary compound FeIn{sub 2}Se{sub 4} are measured in the temperature range 4-310 K in magnetic fields of 0-140 kOe. The reasons and mechanisms for magnetic state formation in single crystals of the obtained compound are discussed.

  5. Crystal Growth of ZnSe and Related Ternary Compound Semiconductors by Vapor Transport in Low Gravity

    NASA Technical Reports Server (NTRS)

    Su, Ching-Hua; Ramachandran, N.

    2013-01-01

    Crystals of ZnSe and related ternary compounds, such as ZnSeS and ZnSeTe, will be grown by physical vapor transport in the Material Science Research Rack (MSRR) on International Space Station (ISS). The objective of the project is to determine the relative contributions of gravity-driven fluid flows to the compositional distribution, incorporation of impurities and defects, and deviation from stoichiometry observed in the crystals grown by vapor transport as results of buoyance-driven convection and growth interface fluctuations caused by irregular fluid-flows on Earth. The investigation consists of extensive ground-based experimental and theoretical research efforts and concurrent flight experimentation. The objectives of the ground-based studies are (1) obtain the experimental data and conduct the analyses required to define the optimum growth parameters for the flight experiments, (2) perfect various characterization techniques to establish the standard procedure for material characterization, (3) quantitatively establish the characteristics of the crystals grown on Earth as a basis for subsequent comparative evaluations of the crystals grown in a low-gravity environment and (4) develop theoretical and analytical methods required for such evaluations. ZnSe and related ternary compounds have been grown by vapor transport technique with real time in-situ non-invasive monitoring techniques. The grown crystals have been characterized extensively by various techniques to correlate the grown crystal properties with the growth conditions.

  6. The effects of ternary alloying on the defect structure and mechanical properties of B2 compounds

    NASA Astrophysics Data System (ADS)

    Pike, Lee M., Jr.

    A unique and systematic approach to the study of solid solution hardening in ordered intermetallic alloys is presented. In this methodology, point defect concentrations are established using a combination of experimental measurements and thermodynamic modeling. These concentrations are used to interpret hardening data in samples with varying amounts of constitutional as well as thermal defects. The study was divided into two parts, with the first part providing information crucial to the second. In the first, point defect hardening in binary B2 intermetallic compounds was investigated. Anti-structure (AuZn and FeCo) as well as triple defect structure (NiAl, CoAl, and FeAl) compounds were considered. Constitutional defects were often found to dominate the hardening behavior, but thermal defects become more important in samples with increasing amounts of thermal disorder. The hardening rates of vacancies were seen to be significantly larger than those of anti-site defects. It was also found that the hardening rates of anti-site defects could be correlated to the lattice dilation, suggesting that the elastic size effect is the primary hardening mechanism. In the second part of the study, the ternary triple defect compound (Ni,Fe)Al was investigated, providing the opportunity to consider the effects of ternary additions at both ends of the phase field. Vacancy concentrations were measured, and Ni/Fe ratios on a given sublattice were established using the TEM microanalytical technique, ALCHEMI. It was found that, unlike in disordered metals, the alloy addition itself was often not directly responsible for any solution hardening effects. Instead, the ternary addition often significantly affected the concentrations of other point defects in the material. This, in turn led to many unusual observations including rapid vacancy hardening and solid solution softening.

  7. Development and application of high strength ternary boride base cermets

    SciTech Connect

    Takagi, Ken-ichi . E-mail: u4381@toyokohan.co.jp

    2006-09-15

    Reaction boronizing sintering is a novel strategy to form a ternary boride coexisting with a metal matrix in a cermet during liquid phase sintering. This new sintering technique has successfully developed world first ternary boride base cermets with excellent mechanical properties such as Mo{sub 2}FeB{sub 2}, Mo{sub 2}NiB{sub 2} and WCoB base ones. In these cermets Mo{sub 2}FeB{sub 2} and Mo{sub 2}NiB{sub 2} base ones consist of a tetragonal M {sub 3}B{sub 2} (M: metal)-type complex boride as a hard phase and a transition metal base matrix. The cermets have already been applied to wear resistant applications such as injection molding machine parts, can making tools, and hot copper extruding dies, etc. This paper focuses on the characteristics, effects of the additional elements on the mechanical properties and structure, and practical applications of the ternary boride base cermets. - Graphical abstract: TRS and hardness of Ni-5B-51Mo-17.5Cr and Ni-5B-51Mo-12.5Cr-5V-xMn mass% cermets as functions of Mn content (Fig. 17)

  8. Phase equilibria, formation, crystal and electronic structure of ternary compounds in Ti-Ni-Sn and Ti-Ni-Sb ternary systems

    SciTech Connect

    Romaka, V.V.; Rogl, P.; Romaka, L.; Stadnyk, Yu.; Melnychenko, N.; Grytsiv, A.; Falmbigl, M.; Skryabina, N.

    2013-01-15

    The phase equilibria of the Ti-Ni-Sn and Ti-Ni-Sb ternary systems have been studied in the whole concentration range by means of X-ray and EPM analyses at 1073 K and 873 K, respectively. Four ternary intermetallic compounds TiNiSn (MgAgAs-type), TiNi{sub 2-x}Sn (MnCu{sub 2}Al-type), Ti{sub 2}Ni{sub 2}Sn (U{sub 2}Pt{sub 2}Sn-type), and Ti{sub 5}NiSn{sub 3} (Hf{sub 5}CuSn{sub 3}-type) are formed in Ti-Ni-Sn system at 1073 K. The TiNi{sub 2}Sn stannide is characterized by homogeneity in the range of 50-47 at% of Ni. The Ti-Ni-Sb ternary system at 873 K is characterized by formation of three ternary intermetallic compounds, Ti{sub 0.8}NiSb (MgAgAs-type), Ti{sub 5}Ni{sub 0.45}Sb{sub 2.55} (W{sub 5}Si{sub 3}-type), and Ti{sub 5}NiSb{sub 3} (Hf{sub 5}CuSn{sub 3}-type). The solubility of Ni in Ti{sub 0.8}NiSb decreases number of vacancies in Ti site up to Ti{sub 0.91}Ni{sub 1.1}Sb composition. - Graphical abstract: Isothermal section of the Ti-Ni-Sn phase diagram and DOS distribution in hypothetical TiNi{sub 1+x}Sn solid solution. Highlights: Black-Right-Pointing-Pointer Ti-Ni-Sn phase diagram was constructed at 1073 K. Black-Right-Pointing-Pointer Four ternary compounds are formed: TiNiSn, TiNi{sub 2-x}Sn, Ti{sub 2}Ni{sub 2}Sn, and Ti{sub 5}NiSn{sub 3}. Black-Right-Pointing-Pointer Three ternary compounds exist in Ti-Ni-Sb system at 873 K. Black-Right-Pointing-Pointer The TiNi{sub 2}Sb compound is absent.

  9. Incommensurate Magnetic Structure in the Cubic Noncentrosymmetric Ternary Compound Pr5Ru3Al2

    NASA Astrophysics Data System (ADS)

    Makino, Koya; Okuyama, Daisuke; Avdeev, Maxim; Sato, Taku J.

    2016-07-01

    Magnetic susceptibility and neutron powder diffraction experiments have been performed on the noncentrosymmetric ternary compound Pr5Ru3Al2. The previously reported ferromagnetic transition at 24 K was not detected in our improved-quality samples. Instead, magnetic ordering was observed in the DC magnetic susceptibility at T{c} ≃ 3.8 K. The neutron powder diffraction experiment further indicates that an incommensurate magnetic structure is established below Tc with the magnetic modulation vector {{q}} ≃ (0.066,0.066,0.066) (r.l.u.). A candidate for the magnetic structure is proposed using representation analysis.

  10. Crystal Growth of ZnSe and Related Ternary Compound Semiconductors by Vapor Transport

    NASA Technical Reports Server (NTRS)

    Su, Ching-Hua; Brebrick, R. F.; Burger, A.; Dudley, M.; Ramachandran, N.

    2003-01-01

    The objective of the project is to determine the relative contributions of gravity-driven fluid flows to the compositional distribution, incorporation of impurities and defects, and deviation from stoichiometry observed in the crystals grown by vapor transport as results of buoyance-driven convection and growth interface fluctuations caused by irregular fluid-flows. ZnSe and related ternary compounds, such as ZnSeS and ZnSeTe, were grown by vapor transport technique with real time in-situ non-invasive monitoring techniques. The grown crystals were characterized extensively to correlate the grown crystal properties with the growth conditions.

  11. Phase evolution and correlation between tolerance factor and electromechanical properties in BNT-based ternary perovskite compounds with calculated end-member Bi(Me0.5Ti0.5)O3 (Me = Zn, Mg, Ni, Co).

    PubMed

    Bai, Wangfeng; Shen, Bo; Zhai, Jiwei; Liu, Feng; Li, Peng; Liu, Baihui; Zhang, Yang

    2016-09-28

    In this work, the structure of end-member Bi(Me0.5Ti0.5)O3 (Me = Zn, Ni, Mg, Co) was calculated through a first-principles method and lead-free piezoelectric ternary systems (0.94 -x)(Bi0.5Na0.5)TiO3-0.06BaTiO3-xBi(Me0.5Ti0.5)O3 (Me = Zn, Ni, Mg, Co) (BNT-BT-Bi(Me0.5Ti0.5)O3) were designed to achieve a large strain response for actuator applications. Composition-driven phase transition characteristics and the resulting associated piezoelectric and electromechanical properties were systematically investigated, and schematic phase diagrams were constructed. XRD measurements, Raman spectra analysis and temperature-dependent polarization and strain hysteresis loops indicate that Bi(Me0.5Ti0.5)O3 substitution induces a phase transformation from a ferroelectric rhombohedral to an ergodic relaxor pseudo-cubic phase, accounting for the large strain response (>0.3%) with a high normalized strain Smax/Emax (≥550 pm V(-1)) at around the corresponding critical composition in the vicinity of room temperature. In addition, correlations between the tolerance factor t of the added end-member, the calculated tetragonality and the morphotropic phase boundary (MPB) composition were sought. In comparison to other reported BNT-based systems, there is a noticeable correlation between the MPB composition and the calculated tetragonality of the end-member Bi(Me0.5Ti0.5)O3, and the t value corresponding to the formation of the MPB composition is approximately 0.981 in the present ternary system with low tolerance factor end-members. As a result, we believe that the general correlations and design principles obtained from the present comprehensive research will be effective to predict the approximate MPB region quickly in BNT-based ceramics with an excellent actuating performance. PMID:27530079

  12. Infrared target recognition based on improved joint local ternary pattern

    NASA Astrophysics Data System (ADS)

    Sun, Junding; Wu, Xiaosheng

    2016-05-01

    This paper presents a simple, efficient, yet robust approach, named joint orthogonal combination of local ternary pattern, for automatic forward-looking infrared target recognition. It gives more advantages to describe the macroscopic textures and microscopic textures by fusing variety of scales than the traditional LBP-based methods. In addition, it can effectively reduce the feature dimensionality. Further, the rotation invariant and uniform scheme, the robust LTP, and soft concave-convex partition are introduced to enhance its discriminative power. Experimental results demonstrate that the proposed method can achieve competitive results compared with the state-of-the-art methods.

  13. Electronic and total energy properties of ternary and quaternary semiconductor compounds, alloys and superlattices

    NASA Technical Reports Server (NTRS)

    Lambrecht, Walter R. L.

    1992-01-01

    This proposal was mainly concerned with the theoretical study of semiconductor compounds, alloys, and superlattices of interest for photovoltaic applications. In the last year (1991) a study was devoted to metal/graphite bonding in relation to use of graphite fiber reinforcement of Cu for high thermal conductivity applications. The main research topics addressed during the full period of the grant are briefly described: studies of the In-Ga-As ternary system; band-offsets at common anion and InAs/GaSb/AlSb heterojunctions; alloy theory (cluster variation method); and Cu/graphite bonding. Most of the work was described more extensively in previous yearly reports and renewal applications and in publications. The last topic is described more fully in a separate report attached. A list of publications resulting directly from this grant or from other grants but related to this work and of conference presentations is given at the end.

  14. Crystal Growth of ZnSe and Related Ternary Compound Semiconductors by Vapor Transport

    NASA Technical Reports Server (NTRS)

    2003-01-01

    The objective of the project is to determine the relative contributions of gravity-driven fluid flows to the compositional distribution, incorporation of impurities and defects, and deviation from stoichiometry observed in the crystals grown by vapor transport as results of buoyancy-driven convection and growth interface fluctuations caused by irregular fluid-flows. ZnSe and related ternary compounds, such as ZnSeS and ZnSeTe, were grown by vapor transport technique with real time in situ non-invasive monitoring techniques. The grown crystals were characterized extensively to correlate the grown crystal properties with the growth conditions. Significant effects of gravity vector orientation on the growth crystal morphology and point defect distribution were observed.

  15. Polar intermetallic compounds of the silicon and arsenic family elements and their ternary hydrides and fluorides

    SciTech Connect

    Leon-Escamilla, E.A.

    1996-10-17

    An investigation has been made on the effects of hydrogen and fluoride in the solid state chemistry of alkaline-earth and divalent rare-earth metal pnictide (Pn) and tetrelide (Tt) phases A{sub 5}(Pn,Tt,){sub 3}Z{sub x}, where A = Ca, Sr, Ba, Sm, Eu, Yb; Pn = As, Sb, Bi; Tt = Si, Ge, Sn, Pb and Z = H, F. Several trivalent rare-earth-metal pnictides, RE{sub 5}Pn{sub 3} (RE = Y, La, Gd, Tb, Dy, Ho, Er, Tm) and alkaline-earth-metal trielides, A{sub 5}Tr{sub 3}Z{sub x} (Tr = Ga, In, Tl) have been included in an effort to complete observed structural trends. Two main experimental techniques were followed throughout this work, (a) reactions in absence of hydrogen or under continuous high vacuum, and (b) reactions with binary metal hydrides, AH{sub x}, in closed containers. The results demonstrate that all the phases reported with the {beta}-Yb{sub 5}Sb{sub 3}-type structure in the A{sub 5}Pn{sub 3} systems are hydrogen-stabilized compounds. Reactions in absence of hydrogen lead to compounds with the Mn{sub 5}Si{sub 3}-type structure. The structure type {beta}-Yb{sub 5}Sb{sub 3} (= Ca{sub 5}SB{sub 3}F) was found to be characteristic of ternary systems and inaccurately associated with phases that form in the Y{sub 5}Bi{sub 3}-type. A new series of isomorphous Zintl compounds with the Ca{sub 16}Sb{sub 11}-type structure were prepared and studied as well. All the alkaline-earth-metal tetrelides, A{sub 5}Tt{sub 3}, that crystallize in the Cr{sub 5}B{sub 3}-type structure can be interstitially derivatized by hydrogen or fluoride. Binary and ternary compounds were characterized by Guinier powder patterns, single crystal X-ray and powder neutron diffraction techniques. In an effort to establish property-structure relationships, electrical resistivity and magnetic measurements were performed on selected systems, and the results were explained in terms of the Zintl concepts, aided by extended Hueckel band calculations.

  16. Mechanical and electronic properties of B12-based ternary crystals of orthorhombic phase

    NASA Astrophysics Data System (ADS)

    Jiang, Xue; Zhao, Jijun; Wu, Aimin; Bai, Yizhen; Jiang, Xin

    2010-08-01

    Using first-principles calculations, the structural, mechanical and electronic properties of the experimentally synthesized B12-based ternary crystals (AlMgB14, AlNaB14, AlLiB14, Mg2B14, MgSi2B12, MgC2B12, Li2Si2B12 and Li2C2B12) have been investigated. The theoretical equilibrium lattice constants of these crystals agree with the experimental values. The Vickers hardness (Hv) estimated from the theoretical Young's moduli ranges from 20 to 30 GPa, and the MgC2B12 compound (Hv = 31.4 GPa) is harder than α-boron. Based on the electron density of states and Mulliken population analysis, the origination of hardness and interaction between the interstitial atoms and the B12 framework were discussed. Scaled bond order of the B-B bonds was used to interpret the hardness of these B12-based ternary compounds. The crystal hardness is primarily determined by the B12 icosahedral skeleton, whereas the contributions of metal atoms manifest as the electron transfer from metal to B atoms. We also calculated the ideal tensile strength of AlMgB14 and MgC2B12 and found that the lang001rang and lang010rang directions are their cleavage directions under tensile strains, respectively.

  17. New family of Dirac and Weyl semimetals in XAuTe (X = Na, K, Rb) ternary honeycomb compounds

    NASA Astrophysics Data System (ADS)

    Sun, Hao; Zhao, Jin

    2016-10-01

    We propose a new family of 3D Dirac semimetals based on XAuTe (X = K, Na, Rb) ternary honeycomb compounds, determined based on first-principles calculations, which are shown to be topological Dirac semimetals in which the Dirac points are induced by band inversion. Dirac points with four-fold degeneracy that are protected by C3 rotation symmetry and located on the Γ-A high-symmetry path are found. Through spatial-inversion symmetry breaking, a K(Au0.5 Hg0.5)(Te0.5As0.5) superlattice structure composed of KHgAs and KAuTe compounds is proven to be a Weyl semimetal with type-II Weyl points, which connect electronand hole-like bands. In this superlattice structure, the six pairs of Weyl nodes are distributed along the K- Γ high-symmetry path on the k z = 0 plane. Our research expands the family of topological Dirac and type-II Weyl semimetals.

  18. X-rays structural analysis and thermal stability studies of the ternary compound {alpha}-AlFeSi

    SciTech Connect

    Roger, J.; Bosselet, F.; Viala, J.C.

    2011-05-15

    From literature data presently available, the decomposition temperature and the nature of the decomposition reaction of the ternary compound {alpha}-AlFeSi (also designated as {alpha}{sub H} or {tau}{sub 5}) are not clearly identified. Moreover, some uncertainties remain concerning its crystal structure. The crystallographic structure and thermochemical behaviour of the ternary compound {alpha}-AlFeSi were meticulously studied. The crystal structure of {alpha}-AlFeSi was examined at room temperature from X-ray single crystal intensity data. It presents hexagonal symmetry, space group P6{sub 3}/mmc with unit cell parameters (293 K) a=12.345(2) A and c=26.210(3) A (V=3459 A{sup 3}). The average chemical formula obtained from refinement is Al{sub 7.1}Fe{sub 2}Si. From isothermal reaction-diffusion experiments and Differential Thermal Analysis, the title compound decomposes peritectically upon heating into {theta}-Fe{sub 4}Al{sub 13}(Si), {gamma}-Al{sub 3}FeSi and a ternary Al-rich liquid. Under atmospheric pressure, the temperature of this reversible transformation has been determined to be 772{+-}12 {sup o}C. -- Graphical abstract: Partial representation of the crystal structure of the {alpha}-Al{sub 7.1}Fe{sub 2}Si compound. Display Omitted Highlights: The main findings of our work are: {yields} a detailed X-rays crystal structure determination of the ternary compound {alpha}-AlFeSi. {yields} The precision of the silicon atoms positions in the crystal structure. {yields} A precised determination of the decomposition temperature of this compound.

  19. High pressure Raman study of layered Mo0.5W0.5S2 ternary compound

    NASA Astrophysics Data System (ADS)

    Kim, Joon-Seok; Moran, Samuel T.; Nayak, Avinash P.; Pedahzur, Shahar; Ruiz, Itzel; Ponce, Gabriela; Rodriguez, Daniela; Henny, Joanna; Liu, Jin; Lin, Jung-Fu; Akinwande, Deji

    2016-06-01

    Ternary two-dimensional (2D) transition metal dichalcogenide compounds exhibit a tunable electronic structure allowing for control of the interlayer and the intralayer atomic displacement to efficiently tune their physical and electronic properties. Using a diamond anvil cell, hydrostatic pressure was applied to Mo0.5W0.5S2 up to 40 GPa in order to study the optical phonon vibrational modes. Analysis of the high-pressure Raman spectra shows that the two in-plane E2g modes resembling that of pristine MoS2 and WS2, as well as disorder-activated longitudinal acoustic phonon mode, are hardened and suppressed as pressure increases. The two A1g modes of the ternary compound that resemble the A1g modes of pristine MoS2 and WS2, displayed similar Raman shifts to the pristine compounds as pressure increases. A Raman peak at 470 cm-1 that is close to A1g peaks emerges at ˜8 GPa, which represents a disorder-activated pressure-induced out-of-plane Raman mode observed only in the ternary compound under high pressure. At pressures above ˜30 GPa, a Raman peak at approximately 340 cm-1 is observed, signifying additional disorder-activated vibration mode. Our results reveal the enhanced interactions in the structural and vibrational behavior of the MoS2 and WS2 domains in the Mo0.5W0.5S2 compound under hydrostatic pressure. These results could have implications in understanding the electronic, optical, and structural properties of the new 2D ternary compound materials under extreme mechanical conditions.

  20. Quantitative Analysis of Ternary Vapor Mixtures Using a Microcantilever-Based Electronic Nose

    SciTech Connect

    Pinnaduwage, Lal A; Zhao, Weichang; Gehl, Anthony C; Allman, Steve L

    2007-01-01

    The authors report the identification and quantification of the components of a ternary vapor mixture using a microcantilever-based electronic nose. An artificial neural network was used for pattern recognition. Dimethyl methyl phosphonate vapor in ppb concentrations and water and ethanol vapors in ppm concentrations were quantitatively identified either individually or in binary and ternary mixtures at varying concentrations.

  1. Tribological properties of ternary nanolayers, obtained from simple/compound materials

    NASA Astrophysics Data System (ADS)

    Jinga, V.; Cristea, D.; Samoilă, C.; Ursuţiu, D.; Mateescu, A. O.; Mateescu, G.; Munteanu, D.

    2016-06-01

    Numerous recently investigations are oriented towards the development of new classes of thin films, having dry-lubrication properties. These efforts were determined by the enormous energy losses generated by friction, and due to technical complications determined by the systems used for classic lubrication. This paper presents our results concerning a new class of nanomaterials, with ternary composition deposited from simple/compound materials (Ti/TixNy, TiB2/TixBiyNz, WC/WxCyNz). The films were deposited by magnetron sputtering, with varying sputtering parameters (sputtering power, reactive gas) on stainless steel substrates - ultrasonically and glow discharge cleaned before the deposition process. The influence of the deposition parameters on the mechanical and wear properties was assessed by nanoindentation, scratch resistance (to quantify the adhesion of the films to the steel substrate) and by pin-on- disk wear tests. The general conclusion was that the sample deposited at 5500 C, with N2 as reactive gas and 0.5 kV for substrate polarization, has the best mechanical characteristics (hardness and elastic modulus) and lubricant properties (represented by μ average), when compared to the remaining samples.

  2. Mass spectrometric study on the vaporization of ternary compounds PuMC 2(M = Fe, Co, Ni)

    NASA Astrophysics Data System (ADS)

    Suzuki, Yasufumi; Arai, Yasuo; Ohmichi, Toshihiko; Sasayama, Tatsuo

    1983-04-01

    The thermochemical properties of ternary compounds PuFeC 2, PuCoC 2 and PuNiC 2 were investigated in the temperature range 1420-1853 K by means of the Knudsen effusion mass spectrometric technique. The peritectic reactions at 1650, 1610 and 1670 K were suggested for these three compounds, respectively. Below the peritectic temperature, their vaporization process was incongruent, as the vapor pressures of Fe, Co and Ni were much higher than that of Pu. The free energies of formation of PuFeC 2, PuCoC 2 and PuNiC 2 have been determined from the vapor pressure data.

  3. Staging properties of potassium-ammonia ternary graphite intercalation compounds at high ammonia pressure

    NASA Astrophysics Data System (ADS)

    Qian, X. W.; Solin, S. A.

    1989-04-01

    The pressure dependence of the (00l) x-ray diffraction patterns of the ternary graphite intercalation compound K(NH3)xC24 has been studied in the range 0.5-11 kbar (for which x~4.5) using a diamond anvil cell. A special apparatus for loading the cell with liquid ammonia at room temperature has been constructed and is briefly described. In these experiments, the pressure-transmitting fluid was also an intercalant, namely ammonia. Therefore, the chemical potential of this species was linearly coupled to the applied pressure in contrast to the usual case where the pressure-transmitting fluid is chemically passive. The pressure dependences of the basal spacings and of the relative intensities of key reflections have been measured, as have the compressibilities of the stage-1 and stage-2 components of the two-phase system. Basal-spacing anomalies and anomalies in the relative intensities occur at pressures of ~3.5 and 8.0 kbar and are tentatively attributed to in-plane coordination changes in the potassium-ammonia ratio. Using thermodynamic arguments and Le Chatelier's principle we show quantitatively that a staging phase transition from pure stage-1 phase to an admixture of stage-1 and stage-2 is expected with increased pressure above 10 bar in agreement with experiment. The saturation ammonia compositions (x values) of the admixed stages are found to be 4.5 and 5.4 for the stage-1 and -2 components, respectively. This result is interpreted as evidence that the composition is not sterically limited but is determined by the binding energy of ammonia for potassium and by the perturbation to this energy from the guest-host interaction.

  4. Discovery of the ternary nanolaminated compound Nb2GeC by a systematic theoretical-experimental approach.

    PubMed

    Eklund, Per; Dahlqvist, Martin; Tengstrand, Olof; Hultman, Lars; Lu, Jun; Nedfors, Nils; Jansson, Ulf; Rosén, Johanna

    2012-07-20

    Since the advent of theoretical materials science some 60 years ago, there has been a drive to predict and design new materials in silicio. Mathematical optimization procedures to determine phase stability can be generally applicable to complex ternary or higher-order materials systems where the phase diagrams of the binary constituents are sufficiently known. Here, we employ a simplex-optimization procedure to predict new compounds in the ternary Nb-Ge-C system. Our theoretical results show that the hypothetical Nb2GeC is stable, and excludes all reasonably conceivable competing hypothetical phases. We verify the existence of the Nb2GeC phase by thin film synthesis using magnetron sputtering. This hexagonal nanolaminated phase has a and c lattice parameters of ∼3.24  Å and 12.82 Å.

  5. Discovery of the Ternary Nanolaminated Compound Nb2GeC by a Systematic Theoretical-Experimental Approach

    NASA Astrophysics Data System (ADS)

    Eklund, Per; Dahlqvist, Martin; Tengstrand, Olof; Hultman, Lars; Lu, Jun; Nedfors, Nils; Jansson, Ulf; Rosén, Johanna

    2012-07-01

    Since the advent of theoretical materials science some 60 years ago, there has been a drive to predict and design new materials in silicio. Mathematical optimization procedures to determine phase stability can be generally applicable to complex ternary or higher-order materials systems where the phase diagrams of the binary constituents are sufficiently known. Here, we employ a simplex-optimization procedure to predict new compounds in the ternary Nb-Ge-C system. Our theoretical results show that the hypothetical Nb2GeC is stable, and excludes all reasonably conceivable competing hypothetical phases. We verify the existence of the Nb2GeC phase by thin film synthesis using magnetron sputtering. This hexagonal nanolaminated phase has a and c lattice parameters of ˜3.24Å and 12.82 Å.

  6. Investigating the discrimination potential of linear and nonlinear spectral multivariate calibrations for analysis of phenolic compounds in their binary and ternary mixtures and calculation pKa values.

    PubMed

    Rasouli, Zolaikha; Ghavami, Raouf

    2016-08-01

    Vanillin (VA), vanillic acid (VAI) and syringaldehyde (SIA) are important food additives as flavor enhancers. The current study for the first time is devote to the application of partial least square (PLS-1), partial robust M-regression (PRM) and feed forward neural networks (FFNNs) as linear and nonlinear chemometric methods for the simultaneous detection of binary and ternary mixtures of VA, VAI and SIA using data extracted directly from UV-spectra with overlapped peaks of individual analytes. Under the optimum experimental conditions, for each compound a linear calibration was obtained in the concentration range of 0.61-20.99 [LOD=0.12], 0.67-23.19 [LOD=0.13] and 0.73-25.12 [LOD=0.15] μgmL(-1) for VA, VAI and SIA, respectively. Four calibration sets of standard samples were designed by combination of a full and fractional factorial designs with the use of the seven and three levels for each factor for binary and ternary mixtures, respectively. The results of this study reveal that both the methods of PLS-1 and PRM are similar in terms of predict ability each binary mixtures. The resolution of ternary mixture has been accomplished by FFNNs. Multivariate curve resolution-alternating least squares (MCR-ALS) was applied for the description of spectra from the acid-base titration systems each individual compound, i.e. the resolution of the complex overlapping spectra as well as to interpret the extracted spectral and concentration profiles of any pure chemical species identified. Evolving factor analysis (EFA) and singular value decomposition (SVD) were used to distinguish the number of chemical species. Subsequently, their corresponding dissociation constants were derived. Finally, FFNNs has been used to detection active compounds in real and spiked water samples. PMID:27176001

  7. Investigating the discrimination potential of linear and nonlinear spectral multivariate calibrations for analysis of phenolic compounds in their binary and ternary mixtures and calculation pKa values

    NASA Astrophysics Data System (ADS)

    Rasouli, Zolaikha; Ghavami, Raouf

    2016-08-01

    Vanillin (VA), vanillic acid (VAI) and syringaldehyde (SIA) are important food additives as flavor enhancers. The current study for the first time is devote to the application of partial least square (PLS-1), partial robust M-regression (PRM) and feed forward neural networks (FFNNs) as linear and nonlinear chemometric methods for the simultaneous detection of binary and ternary mixtures of VA, VAI and SIA using data extracted directly from UV-spectra with overlapped peaks of individual analytes. Under the optimum experimental conditions, for each compound a linear calibration was obtained in the concentration range of 0.61-20.99 [LOD = 0.12], 0.67-23.19 [LOD = 0.13] and 0.73-25.12 [LOD = 0.15] μg mL- 1 for VA, VAI and SIA, respectively. Four calibration sets of standard samples were designed by combination of a full and fractional factorial designs with the use of the seven and three levels for each factor for binary and ternary mixtures, respectively. The results of this study reveal that both the methods of PLS-1 and PRM are similar in terms of predict ability each binary mixtures. The resolution of ternary mixture has been accomplished by FFNNs. Multivariate curve resolution-alternating least squares (MCR-ALS) was applied for the description of spectra from the acid-base titration systems each individual compound, i.e. the resolution of the complex overlapping spectra as well as to interpret the extracted spectral and concentration profiles of any pure chemical species identified. Evolving factor analysis (EFA) and singular value decomposition (SVD) were used to distinguish the number of chemical species. Subsequently, their corresponding dissociation constants were derived. Finally, FFNNs has been used to detection active compounds in real and spiked water samples.

  8. Exploring Tellurides: Synthesis and Characterization of New Binary, Ternary, and Quaternary Compounds

    NASA Astrophysics Data System (ADS)

    Li, Jing; Guo, Hong-You; Proserpio, Davide M.; Sironi, Angelo

    1995-07-01

    A fast-growing interest in solid state telluride chemistry has taken place during the past several years. Our research in this area has been primarily on the development and applications of several synthetic techniques that can be applied to the synthesis of the tellurides over a wide temperature range (100-1200°C). These techniques include chemical vapor transport, molten-salt, and hydro(solvo)thermal methods. In this article, we report five binary, ternary, and quaternary metal tellurides, BaTe2, TaCu3Te4, RbTaCu2Te4, K2BaSnTe4, and K2Ag2SnTe4, synthesized by the molten-salt (alkali-metal polytelluride flux) reactions at intermediate temperatures (400-550°C). The crystal structures of these compounds have been determined by single crystal X-ray diffraction techniques. Crystal data: BaTe2, space group I4/mcm (No. 140), a = 7.181(1), c = 8.898(2) Å, Z = 4, R1 = 1.55%, wR2 = 3.46%; RbTaCu2Te4, space group P21cn (No. 33), a = 5.982(2), b = 20.316(3), c = 8.192(2) Å, Z = 4, R1 = 7.13%, wR2 = 4.95%; TaCu3Te4, space group P-43m (No. 215), a = 5.930(2) Å,Z = 1, R1 = 2.40%, wR2 = 6.48%; K2BaSnTe4, space group I-43m (No. 217), a = 8.393(1) Å, Z = 2, R1 = 2.52%, wR2 = 3.56%; K2Ag2SnTe4, space group I -42m (No. 121), a = 8.732(5), c = 7.425(3) Å, Z = 2, R1 = 3.06%, wR2 = 7.25%.

  9. Crystal Growth of ZnSe and Related Ternary Compound Semiconductors by Vapor Transport

    NASA Technical Reports Server (NTRS)

    Su, Ching-Hua; Brebrick, Robert F.; Burger, Arnold; Dudley, Michael; Matyi, Richard J.; Ramachandran, Narayanan; Sha, Yi-Gao; Volz, Martin; Shih, Hung-Dah

    2000-01-01

    Interest in optical devices which can operate in the visible spectrum has motivated research interest in the II-VI wide band gap semiconductor materials. The recent challenge for semiconductor opto-electronics is the development of a laser which can operate at short visible wavelengths. In the past several years, major advances in thin film technology such as molecular beam epitaxy and metal organic chemical vapor deposition have demonstrated the applicability of II-VI materials to important devices such as light-emitting diodes, lasers, and ultraviolet detectors. With an energy gap of 2.7 eV at room temperature, and an efficient band- to-band transition, ZnSe has been studied extensively as the primary candidate for a blue light emitting diode for optical displays, high density recording, and military communications. By employing a ternary or quaternary system, the energy band gap of II-VI materials can be tuned to a specific range. While issues related to the compositional inhomogeneity and defect incorporation are still to be fully resolved, ZnSe bulk crystals and ZnSe-based heterostructures such as ZnSe/ZnSeS, ZnSe/ZnCdSe and ZnCdSe/ZnSeS have showed photopumped lasing capability in the blue-green region at a low threshold power and high temperatures. The demonstration of its optical bistable properties in bulk and thin film forms also make ZnSe a possible candidate material for the building blocks of a digital optical computer. Despite this, developments in the crystal growth of bulk H-VI semiconductor materials has not advanced far enough to provide the low price, high quality substrates needed for the thin film growth technology.

  10. Nanowire-based ternary transistor by threshold-voltage manipulation

    SciTech Connect

    Han, Junebeom; Lim, Taekyung; Bong, Jihye; Seo, Keumyoung; Ju, Sanghyun; Kim, Sunkook

    2014-04-07

    We report on a ternary device consisting of two nanowire channels that have different threshold voltage (V{sub th}) values and show that three current stages can be produced. A microscale laser-beam shot was utilized to selectively anneal the nanowire channel area to be processed, and the amount of V{sub th} shift could be controlled by adjusting the laser wavelength. Microscale laser annealing process could control V{sub th} of the individual nanowire transistors while maintaining the other parameters the constant, such as the subthreshold slope, on–off current ratio, and mobility. This result could provide a potential for highly integrated and high-speed ternary circuits.

  11. Crystal Growth of ZnSe and Related Ternary Compound Semiconductors by Vapor Transport

    NASA Technical Reports Server (NTRS)

    Su, Ching-Hua; Brebrick, R. F.; Dudley, M.; Ramachandran, N.; Curreri, Peter A. (Technical Monitor)

    2002-01-01

    The objective of the project is to determine the relative contributions of gravity-driven fluid flows to the compositional distribution, incorporation of impurities and defects, and deviation from stoichiometry observed in the crystals grown by vapor transport as results of buoyance-driven convection and growth interface fluctuations caused by irregular fluid-flows. ZnSe and related ternary compounds, such as ZnSeS and ZnSeTe, were grown by vapor transport technique with real time in-situ non-invasive monitoring techniques. The grown crystals were characterized extensively to correlate the grown crystal properties with the growth conditions. The following are the research progress in the past two years. In-situ monitoring of partial pressure by optical absorption technique and visual observation of the growing crystal were performed during vapor growth of ZnSe. Low-temperature photoluminescence (PL) spectra and glow discharge mass spectroscopy (GDMS) were measured on ZnSe starting materials provided by various vendors and on bulk crystals grown from these starting materials by physical vapor transport (PVT) to study the effects of purification and contamination during crystal growth process. Optical characterization was performed on wafers sliced from the grown crystals of ZnSe, ZnTe and ZnSe(1-x),Te(x), (0

  12. The location and extent of exfoliation of clay on the fracture mechanisms in nylon 66-based ternary nanocomposites.

    PubMed

    Dasari, Aravind; Yu, Zhong-Zhen; Mai, Yiu-Wing; Yang, Mingshu

    2008-04-01

    The primary focus of this work is to elucidate the location and extent of exfoliation of clay on fracture (under both static and dynamic loading conditions) of melt-compounded nylon 66/clay/SEBS-g-MA ternary nanocomposites fabricated by different blending sequences. Distinct microstructures are obtained depending on the blending protocol employed. The state of exfoliation and dispersion of clay in nylon 66 matrix and SEBS-g-MA phase are quantified and the presence of clay in rubber is shown to have a negative effect on the toughness of the nanocomposites. The level of toughness enhancement of ternary nanocomposites depends on the blending protocol and the capability of different fillers to activate the plastic deformation mechanisms in the matrix. These mechanisms include: cavitation of SEBS-g-MA phase, stretching of voided matrix material, interfacial debonding of SEBS-g-MA particles, debonding of intercalated clay embedded inside the SEBS-g-MA phase, and delamination of intercalated clay platelets. Based on these results, new insights and approaches for the processing of better toughened polymer ternary nanocomposites are discussed. PMID:18572592

  13. TbNb6Sn6: the first ternary compound from the rare earth–niobium–tin system

    PubMed Central

    Oshchapovsky, Igor; Pavlyuk, Volodymyr; Fässler, Thomas F.; Hlukhyy, Viktor

    2010-01-01

    The title compound, terbium hexa­niobium hexastannide, TbNb6Sn6, is the first ternary compound from the rare earth–niobium–tin system. It has the HfFe6Ge6 structure type, which can be analysed as an inter­growth of the Zr4Al3 and CaCu5 structures. All the atoms lie on special positions; their coordination geometries and site symmetries are: Tb (dodeca­hedron) 6/mmm; Nb (distorted icosa­hedron) 2mm; Sn (Frank–Caspar polyhedron, CN = 14–15) 6mm and m2; Sn (distorted icosa­hedron) m2. The structure contains a graphite-type Sn network, Kagome nets of Nb atoms, and Tb atoms alternating with Sn2 dumbbells in the channels. PMID:21589205

  14. Atomic-scale properties of Ni-based FCC ternary, and quaternary alloys

    SciTech Connect

    Tamm, Artur; Aabloo, Alvo; Klintenberg, Mattias; Stocks, Malcolm; Caro, Alfredo

    2015-08-26

    The aim of our study is to characterize some atomic-scale properties of Ni-based FCC multicomponent alloys. For this purpose, we use Monte Carlo method combined with density functional theory calculations to study short-range order (SRO), atomic displacements, electronic density of states, and magnetic moments in equimolar ternary NiCrCo, and quaternary NiCrCoFe alloys. The salient features for the ternary alloy are a negative SRO parameter between Ni Cr and a positive between Cr Cr pairs as well as a weakly magnetic state. For the quaternary alloy we predict negative SRO parameter for Ni Cr and Ni Fe pairs and positive for Cr Cr and Fe Fe pairs. Atomic displacements for both ternary and quaternary alloys are negligible. In contrast to the ternary, the quaternary alloy shows a complex magnetic structure. The electronic structure of the ternary and quaternary alloys shows differences near the Fermi energy between a random solid solution and the predicted structure with SRO. Despite that, the calculated EXAFS spectra does not show enough contrast to discriminate between random and ordered structures. Finally, the predicted SRO has an impact on point-defect energetics, electron phonon coupling and thermodynamic functions and thus, SRO should not be neglected when studying properties of these two alloys.

  15. Atomic-scale properties of Ni-based FCC ternary, and quaternary alloys

    DOE PAGESBeta

    Tamm, Artur; Aabloo, Alvo; Klintenberg, Mattias; Stocks, Malcolm; Caro, Alfredo

    2015-08-26

    The aim of our study is to characterize some atomic-scale properties of Ni-based FCC multicomponent alloys. For this purpose, we use Monte Carlo method combined with density functional theory calculations to study short-range order (SRO), atomic displacements, electronic density of states, and magnetic moments in equimolar ternary NiCrCo, and quaternary NiCrCoFe alloys. The salient features for the ternary alloy are a negative SRO parameter between Ni Cr and a positive between Cr Cr pairs as well as a weakly magnetic state. For the quaternary alloy we predict negative SRO parameter for Ni Cr and Ni Fe pairs and positive formore » Cr Cr and Fe Fe pairs. Atomic displacements for both ternary and quaternary alloys are negligible. In contrast to the ternary, the quaternary alloy shows a complex magnetic structure. The electronic structure of the ternary and quaternary alloys shows differences near the Fermi energy between a random solid solution and the predicted structure with SRO. Despite that, the calculated EXAFS spectra does not show enough contrast to discriminate between random and ordered structures. Finally, the predicted SRO has an impact on point-defect energetics, electron phonon coupling and thermodynamic functions and thus, SRO should not be neglected when studying properties of these two alloys.« less

  16. Sputtered tungsten-based ternary and quaternary layers for nanocrystalline diamond deposition.

    PubMed

    Walock, Michael J; Rahil, Issam; Zou, Yujiao; Imhoff, Luc; Catledge, Shane A; Nouveau, Corinne; Stanishevsky, Andrei V

    2012-06-01

    Many of today's demanding applications require thin-film coatings with high hardness, toughness, and thermal stability. In many cases, coating thickness in the range 2-20 microm and low surface roughness are required. Diamond films meet many of the stated requirements, but their crystalline nature leads to a high surface roughness. Nanocrystalline diamond offers a smoother surface, but significant surface modification of the substrate is necessary for successful nanocrystalline diamond deposition and adhesion. A hybrid hard and tough material may be required for either the desired applications, or as a basis for nanocrystalline diamond film growth. One possibility is a composite system based on carbides or nitrides. Many binary carbides and nitrides offer one or more mentioned properties. By combining these binary compounds in a ternary or quaternary nanocrystalline system, we can tailor the material for a desired combination of properties. Here, we describe the results on the structural and mechanical properties of the coating systems composed of tungsten-chromium-carbide and/or nitride. These WC-Cr-(N) coatings are deposited using magnetron sputtering. The growth of adherent nanocrystalline diamond films by microwave plasma chemical vapor deposition has been demonstrated on these coatings. The WC-Cr-(N) and WC-Cr-(N)-NCD coatings are characterized with atomic force microscopy and SEM, X-ray diffraction, X-ray photoelectron spectroscopy, Raman spectroscopy, and nanoindentation. PMID:22905536

  17. Sputtered tungsten-based ternary and quaternary layers for nanocrystalline diamond deposition.

    PubMed

    Walock, Michael J; Rahil, Issam; Zou, Yujiao; Imhoff, Luc; Catledge, Shane A; Nouveau, Corinne; Stanishevsky, Andrei V

    2012-06-01

    Many of today's demanding applications require thin-film coatings with high hardness, toughness, and thermal stability. In many cases, coating thickness in the range 2-20 microm and low surface roughness are required. Diamond films meet many of the stated requirements, but their crystalline nature leads to a high surface roughness. Nanocrystalline diamond offers a smoother surface, but significant surface modification of the substrate is necessary for successful nanocrystalline diamond deposition and adhesion. A hybrid hard and tough material may be required for either the desired applications, or as a basis for nanocrystalline diamond film growth. One possibility is a composite system based on carbides or nitrides. Many binary carbides and nitrides offer one or more mentioned properties. By combining these binary compounds in a ternary or quaternary nanocrystalline system, we can tailor the material for a desired combination of properties. Here, we describe the results on the structural and mechanical properties of the coating systems composed of tungsten-chromium-carbide and/or nitride. These WC-Cr-(N) coatings are deposited using magnetron sputtering. The growth of adherent nanocrystalline diamond films by microwave plasma chemical vapor deposition has been demonstrated on these coatings. The WC-Cr-(N) and WC-Cr-(N)-NCD coatings are characterized with atomic force microscopy and SEM, X-ray diffraction, X-ray photoelectron spectroscopy, Raman spectroscopy, and nanoindentation.

  18. 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

  19. Characterization of a Ternary System Based on Hybrid Nanoparticles.

    PubMed

    de Barros, Suellen Dayenn Tozetti; Senra, Jaqueline Dias; Tinoco, Luzineide W; Simão, Renata Antoun; Lachter, Elizabeth Roditi; Malta, Luiz Fernando Brum

    2016-03-01

    Hybrid nanoparticles (NPs) are emerging as an important family of multifunctional nanoscale materials. Due to its unique properties cyclodextrins (CDs) present the possibility to be employed in nanostructured devices for multiple applications. Therefore the study of hybrids NPs containing CDs, metal nanoparticles and an organic molecular guest is promising for applications in separation science, sensing, optics, catalysis and medical therapy. To investigate the hybrid nanoparticles properties in light of technological and medical science interfaces we chose tramadol hydrochloride as the model molecular guest. Using 2D 1H NMR and FTIR spectroscopies and ESI-MS we studied the topology and host-guest stoichiometry of inclusion compound between 2-hydroxypropyl-α-cyclodextrin and tramadol. These techniques confirmed that the inclusion compounds present 1:1 stoichiometry with the tramadol aromatic moiety inserted in the CD cavity and the amine part interacting with the CD superficial OHs. Performing capillary electrophoresis experiments, the stability constants of inclusion compounds were obtained and showed that the increase of temperature during the synthesis of these NPs can decrease their stabilities. Precipitated palladium nanoparticles were determined to have 80-200 nm of size distribution and the incorporation of tramadol was evidenced by additional 1H NMR experiments. PMID:27455715

  20. Bandgap tunable colloidal Cu-based ternary and quaternary chalcogenide nanosheets via partial cation exchange

    NASA Astrophysics Data System (ADS)

    Ramasamy, Parthiban; Kim, Miri; Ra, Hyun-Soo; Kim, Jinkwon; Lee, Jong-Soo

    2016-04-01

    Copper based ternary and quaternary semiconductor nanostructures are of great interest for the fabrication of low cost photovoltaics. Although well-developed syntheses are available for zero dimensional (0D) nanoparticles, colloidal synthesis of two dimensional (2D) nanosheets remains a big challenge. Here we report, for the first time, a simple and reproducible cation exchange approach for 2D colloidal Cu2GeSe3, Cu2ZnGeSe4 and their alloyed Cu2GeSxSe3-x, Cu2ZnGeSxSe4-x nanosheets using pre-synthesized Cu2xSe nanosheets as a template. A mechanism for the formation of Cu2-xSe nanosheets has been studied in detail. In situ oxidation of Cu+ ions to form a CuSe secondary phase facilitates the formation of Cu2-xSe NSs. The obtained ternary and quaternary nanosheets have average lateral size in micrometers and thickness less than 5 nm. This method is general and can be extended to produce other important ternary semiconductor nanosheets such as CuIn1-xGaxSe2. The optical band gap of these nanosheets is tuned from 1 to 1.48 eV, depending on their composition.Copper based ternary and quaternary semiconductor nanostructures are of great interest for the fabrication of low cost photovoltaics. Although well-developed syntheses are available for zero dimensional (0D) nanoparticles, colloidal synthesis of two dimensional (2D) nanosheets remains a big challenge. Here we report, for the first time, a simple and reproducible cation exchange approach for 2D colloidal Cu2GeSe3, Cu2ZnGeSe4 and their alloyed Cu2GeSxSe3-x, Cu2ZnGeSxSe4-x nanosheets using pre-synthesized Cu2xSe nanosheets as a template. A mechanism for the formation of Cu2-xSe nanosheets has been studied in detail. In situ oxidation of Cu+ ions to form a CuSe secondary phase facilitates the formation of Cu2-xSe NSs. The obtained ternary and quaternary nanosheets have average lateral size in micrometers and thickness less than 5 nm. This method is general and can be extended to produce other important ternary

  1. Copper-based diamond-like ternary semiconductors for thermoelectric applications

    NASA Astrophysics Data System (ADS)

    Skoug, Eric John

    Heightened global concern over greenhouse gas emissions has led to an increased demand for clean energy conversion technologies. Thermoelectric materials convert directly between thermal and electrical energy and can increase the efficiency of existing processes via waste heat recovery and solid-state climate control applications. The conversion efficiency of available thermoelectric materials and the devices comprised of them is unfortunately quite low, and thus new materials must be developed in order for thermoelectrics to keep pace with competing technologies. One approach to increasing the conversion efficiency of a given material is to decrease its lattice thermal conductivity, which has traditionally been accomplished by introducing phonon scattering centers into the material. These scattering centers also tend to degrade electronic transport in the material, thereby minimizing the overall effect on the thermoelectric performance. The purpose of this work is to develop materials with inherently low lattice thermal conductivity such that no extrinsic modifications are required. A novel approach in which complex ternary semiconductors are derived from well-known binary or elemental semiconductors is employed to identify candidate materials. Ternary diamond-like compounds, namely Cu2SnSe 3 and Cu3SbSe4, are synthesized, characterized, and optimized for thermoelectric applications. It is found that sample-to-sample variations in hole concentration limits the plausibility of Cu2SnSe3 as a thermoelectric material. Cu3SbSe 4 is found to be a promising material that can achieve thermoelectric performance comparable to state-of-the-art materials when optimized. This work uncovers anomalous thermal conductivity in several Cu-Sb-Se ternary compounds, which is used to develop a set of guidelines relating crystal structure to inherently low lattice thermal conductivity.

  2. Novel Stable Compounds in the C-H-O Ternary System at High Pressure.

    PubMed

    Saleh, Gabriele; Oganov, Artem R

    2016-01-01

    The chemistry of the elements is heavily altered by high pressure, with stabilization of many new and often unexpected compounds, the emergence of which can profoundly change models of planetary interiors, where high pressure reigns. The C-H-O system is one of the most important planet-forming systems, but its high-pressure chemistry is not well known. Here, using state-of-the-art variable-composition evolutionary searches combined with quantum-mechanical calculations, we explore the C-H-O system at pressures up to 400 GPa. Besides uncovering new stable polymorphs of high-pressure elements and known molecules, we predicted the formation of new compounds. A 2CH4:3H2 inclusion compound forms at low pressure and remains stable up to 215 GPa. Carbonic acid (H2CO3), highly unstable at ambient conditions, was predicted to form exothermically at mild pressure (about 1 GPa). As pressure rises, it polymerizes and, above 314 GPa, reacts with water to form orthocarbonic acid (H4CO4). This unexpected high-pressure chemistry is rationalized by analyzing charge density and electron localization function distributions, and implications for general chemistry and planetary science are also discussed. PMID:27580525

  3. Novel Stable Compounds in the C-H-O Ternary System at High Pressure

    PubMed Central

    Saleh, Gabriele; Oganov, Artem R.

    2016-01-01

    The chemistry of the elements is heavily altered by high pressure, with stabilization of many new and often unexpected compounds, the emergence of which can profoundly change models of planetary interiors, where high pressure reigns. The C-H-O system is one of the most important planet-forming systems, but its high-pressure chemistry is not well known. Here, using state-of-the-art variable-composition evolutionary searches combined with quantum-mechanical calculations, we explore the C-H-O system at pressures up to 400 GPa. Besides uncovering new stable polymorphs of high-pressure elements and known molecules, we predicted the formation of new compounds. A 2CH4:3H2 inclusion compound forms at low pressure and remains stable up to 215 GPa. Carbonic acid (H2CO3), highly unstable at ambient conditions, was predicted to form exothermically at mild pressure (about 1 GPa). As pressure rises, it polymerizes and, above 314 GPa, reacts with water to form orthocarbonic acid (H4CO4). This unexpected high-pressure chemistry is rationalized by analyzing charge density and electron localization function distributions, and implications for general chemistry and planetary science are also discussed. PMID:27580525

  4. Novel Stable Compounds in the C-H-O Ternary System at High Pressure

    NASA Astrophysics Data System (ADS)

    Saleh, Gabriele; Oganov, Artem R.

    2016-09-01

    The chemistry of the elements is heavily altered by high pressure, with stabilization of many new and often unexpected compounds, the emergence of which can profoundly change models of planetary interiors, where high pressure reigns. The C-H-O system is one of the most important planet-forming systems, but its high-pressure chemistry is not well known. Here, using state-of-the-art variable-composition evolutionary searches combined with quantum-mechanical calculations, we explore the C-H-O system at pressures up to 400 GPa. Besides uncovering new stable polymorphs of high-pressure elements and known molecules, we predicted the formation of new compounds. A 2CH4:3H2 inclusion compound forms at low pressure and remains stable up to 215 GPa. Carbonic acid (H2CO3), highly unstable at ambient conditions, was predicted to form exothermically at mild pressure (about 1 GPa). As pressure rises, it polymerizes and, above 314 GPa, reacts with water to form orthocarbonic acid (H4CO4). This unexpected high-pressure chemistry is rationalized by analyzing charge density and electron localization function distributions, and implications for general chemistry and planetary science are also discussed.

  5. Magnetotransport and magnetothermal properties of the ternary intermetallic compound TbFe2Al10

    NASA Astrophysics Data System (ADS)

    Khandelwal, Ashish; Chattopadhyay, M. K.; Roy, S. B.

    2016-09-01

    We have studied the temperature and field dependences of electrical resistivity and heat capacity of TbFe2Al10, and have also complimented the above studies with low field magnetization measurements. In zero magnetic field, TbFe2Al10 exhibits paramagnetic (PM) to ferrimagnetic (Ferri-I) and Ferri-I to antiferromagnetic (AFM) phase transitions below 17.6 and 10 K respectively. We have found that the electrical resistivity of TbFe2Al10 exhibits a sharp rise across the PM to Ferri-I phase transition in this compound. Our analysis indicates that this sharp rise of electrical resistivity is related to the formation of new zone boundaries (across the PM to Ferri-I phase transition) that reduce the area of the Fermi surface. We have found that TbFe2Al10 exhibits large magnetoresistance (MR) below 100 K. Overall, the MR behaviour of TbFe2Al10 below 17.6 K in different magnetic fields reveals strong competition between AFM and ferromagnetic (FM) correlations, which seems to be quite intrinsic to the magnetic structure of the compound. Our analysis indicates that the large MR and magnetocaloric effect persisting deep inside the PM regime of TbFe2Al10 is mainly related to the presence of FM spin fluctuations and the formation of a Griffiths like (GL) phase consisting of FM clusters within the PM regime. The formation of the GL phase may be mediated by the static crystal defects in the midst of the competing inter and intra layer magnetic interactions.

  6. Spectrum-Based Electrochemiluminescent Immunoassay with Ternary CdZnSe Nanocrystals as Labels.

    PubMed

    Zhang, Xin; Tan, Xiao; Zhang, Bin; Miao, Wujian; Zou, Guizheng

    2016-07-01

    Conventional electrochemiluminescence (ECL) research has been performed by detecting the total photons (i.e., the ECL intensity). Herein, systematic spectral exploration on the ECL of dual-stabilizers-capped ternary CdZnSe nanocrystals (NCs) and its sensing application were carried out on a homemade ECL spectral acquiring system. The ternary CdZnSe NCs could be repeatedly injected with electrons via some electrochemical ways and then result in strong cathodic ECL with the coupling of ammonium persulfate. ECL spectrum of the CdZnSe NCs was almost identical to corresponding photoluminescence spectrum, indicating that the excited states of CdZnSe NCs in ECL were essentially the same as those in photoluminescence. Importantly, after being labeled to the probe antibody (Ab2) of α-fetal protein (AFP) antigen, the ternary NCs in the Ab2|NCs conjugates could preserve their ECL spectrum very well. A spectrum-based ECL immunoassay was consequently proposed with the CdZnSe NCs as ECL tags and AFP as target molecules. The limit of detection is 0.010 pg/mL, with a signal-to-noise (S/N) ratio of 3, indicating a sensitive ECL sensing strategy that was different from the conventional ones. This work might open a pathway to the spectrally resolved ECL analysis with even-higher S/N ratios than the fluorescent analysis. PMID:27266486

  7. Metalorganic vapor phase epitaxy growth of ternary tetradymite Bi2Te3-xSex compounds

    NASA Astrophysics Data System (ADS)

    Kuznetsov, P. I.; Yakushcheva, G. G.; Luzanov, V. A.; Temiryazev, A. G.; Shchamkhalova, B. S.; Jitov, V. A.; Sizov, V. E.

    2015-01-01

    We report on a metal organic vapor epitaxy (MOVPE) of Bi2Te3-xSex films over the entire range of compositions (0 ≤ x ≤ 3) for the first time. The films were grown on Al2O3(0001) substrates at 465 °C using trimethylbismuth (Bi2Me3), diethyltellurium (Et2Te) and diisopropylselenium (iPro2Se) as metalorganic sources. To realize the 2D growth mode and to grow films with flat surfaces and high crystalline quality, a thin ZnTe buffer layer was used. As-grown films were studied using optical and AFM microscopy techniques and X-ray diffraction. It was found that under steady growth conditions the composition of Bi2Te3-xSex films strongly depends on the film thickness. But a high rate of interdiffusion of chalcogens at the growth temperature rapidly leads to a homogeneous composition of the film in the growth direction. Dependence of the intensity of X-ray reflection (0012) on the composition of Bi2Te3-xSex films x has extremes near x=1 (Bi2Te2 Se) and x=2 (Bi2Se2 Te). The AFM micrographs and profiles show large (above 2 μm) triangle-shaped atomically flat terraces with step height of a quintuple layer (0.90 nm) of the tetradymite-type compounds. The electronic properties of the grown films have been characterized via four probe magnetotransport measurements.

  8. A series of new ternary and quaternary compounds in the Li(I)-Ga(III)-Te(IV)-O system.

    PubMed

    Kong, Fang; Xu, Xiang; Mao, Jiang-Gao

    2010-12-20

    Systematic explorations of new compounds in the Li(I)-Ga(III)-Te(IV)-O system led to two new isomeric ternary gallium tellurites, namely, α-Ga(2)(TeO(3))(3) and β-Ga(2)(TeO(3))(3), and two new quaternary lithium gallium tellurites, namely, HLi(2)Ga(3)(TeO(3))(6)(H(2)O)(6) and Li(9)Ga(13)Te(21)O(66). α-Ga(2)(TeO(3))(3) is a noncentrosymmetric structure (I4̅3d) and displays a moderately strong second-harmonic-generation response that is comparable with that of KDP (KH(2)PO(4)). Its structure features a condensed three-dimensional (3D) network alternatively connected by GaO(4) tetrahedra and TeO(3) trigonal pyramids via corner sharing. β-Ga(2)(TeO(3))(3) is centrosymmetric (P6(3)/m) and features a 3D open framework composed of Ga(2)O(9) dimers bridged by TeO(3) groups with one-dimensional (1D) 12-MR channels along the c axis. Although both HLi(2)Ga(3)(TeO(3))(6)(H(2)O)(6) and Li(9)Ga(13)Te(21)O(66) crystallized in the same space group R3̅, they belong to different structure types. The structure of HLi(2)Ga(3)(TeO(3))(6)(H(2)O)(6) can be viewed as the 1D tunnels of the 3D gallium tellurite being occupied by Li(+) and H(+) ions whereas the structure of Li(9)Ga(13)Te(21)O(66) is a complicated 3D framework composed of alternating gallium tellurite layers and GaO(6) octahedral layers with Li(+) cations being located at the cavities of the structure. Optical diffuse-reflectance spectrum measurements indicate that all four compounds are insulators and transparent in the range of 300-2500 nm.

  9. Optimisation and Characterisation of Anti-Fouling Ternary SAM Layers for Impedance-Based Aptasensors

    PubMed Central

    Miodek, Anna; Regan, Edward M.; Bhalla, Nikhil; Hopkins, Neal A.E.; Goodchild, Sarah A.; Estrela, Pedro

    2015-01-01

    An aptasensor with enhanced anti-fouling properties has been developed. As a case study, the aptasensor was designed with specificity for human thrombin. The sensing platform was developed on screen printed electrodes and is composed of a self-assembled monolayer made from a ternary mixture of 15-base thiolated DNA aptamers specific for human thrombin co-immobilised with 1,6-hexanedithiol (HDT) and further passivated with 1-mercapto-6-hexanol (MCH). HDT binds to the surface by two of its thiol groups forming alkyl chain bridges and this architecture protects from non-specific attachment of molecules to the electrode surface. Using Electrochemical Impedance Spectroscopy (EIS), the aptasensor is able to detect human thrombin as variations in charge transfer resistance (Rct) upon protein binding. After exposure to a high concentration of non-specific Bovine Serum Albumin (BSA) solution, no changes in the Rct value were observed, highlighting the bio-fouling resistance of the surface generated. In this paper, we present the optimisation and characterisation of the aptasensor based on the ternary self-assembled monolayer (SAM) layer. We show that anti-fouling properties depend on the type of gold surface used for biosensor construction, which was also confirmed by contact angle measurements. We further studied the ratio between aptamers and HDT, which can determine the specificity and selectivity of the sensing layer. We also report the influence of buffer pH and temperature used for incubation of electrodes with proteins on detection and anti-fouling properties. Finally, the stability of the aptasensor was studied by storage of modified electrodes for up to 28 days in different buffers and atmospheric conditions. Aptasensors based on ternary SAM layers are highly promising for clinical applications for detection of a range of proteins in real biological samples. PMID:26426017

  10. Nanostructure investigation of the layered ternary compound Ni3-x Sn1-y Te2

    NASA Astrophysics Data System (ADS)

    Dankwort, T.; Duppel, V.; Deiseroth, H.-J.; Reiner, C.; Schlosser, M.; Kienle, L.

    2016-09-01

    The structure of Ni3-x Sn1-y Te2 is characterized by layered structural motifs related to an average NiAs/Ni2In-type. Order/disorder phenomena were analyzed via a detailed nanostructure investigation including electron diffraction and high resolution transmission electron microscopy (HRTEM) in conjunction with image simulation. Dependent on the stoichiometry, commensurate and incommensurate satellite reflections with respect to the parent NiAs structure were observed in Fourier transform and electron diffraction pattern as a result of occupational modulation of Te and Sn atoms. For the commensurate case a triplication of the c-lattice parameter is evident as a result of Sn-Te-Te stacking. Further, HRTEM micrographs indicate additional ordering phenomena along the c* direction depending on Ni/vacancy ordering which was rationalized by an alternating filling of van der Waals gaps with Ni. Also morphological defects in bright field images were observed. HRTEM investigations prove that these morphological defects are of structural nature, i.e. they are based on domains shifted relative to each other (antiphase boundaries).

  11. New nanobiomaterials based on irridoidic compounds

    NASA Astrophysics Data System (ADS)

    Radu, Nicoleta; Corobea, Cosmin; Rau, Ileana

    2009-08-01

    New type of nanomaterials has been synthesized using irridoidic extract derived from Plantago sp. The irridoidic compounds were separated from Plantago lanceolata by successive extraction in aqueous media. The composition of the stable nano-emulsion used for nanomaterials synthesis has been chosen from the pseudo ternary phase diagram and the dimensions of the emulsion were confirmed by Dynamic Light Scattering measurements. The obtained nanodrops were then encapsulated in silica resulting porous core - shell particles which were characterized by Dynamic Light Scattering and electronic microscopy confirming the nanostructure of the new biomaterials.

  12. A ternary Ni-Al-W EAM potential for Ni-based single crystal superalloys

    NASA Astrophysics Data System (ADS)

    Fan, Qin-Na; Wang, Chong-Yu; Yu, Tao; Du, Jun-Ping

    2015-01-01

    Based on experiments and first-principles calculations, a ternary Ni-Al-W embedded-atom-method (EAM) potential is constructed for the Ni-based single crystal superalloys. The potential predicts that W atoms do not tend to form clusters in γ(Ni), which is consistent with experiments. The impurity diffusion of W in γ(Ni) is investigated using the five-frequency model. The diffusion coefficients and the diffusion activation energy of W are in reasonable agreement with the data in literatures. By W doping, the lattice misfit between the two phases decreases and the elastic constants of γ‧(Ni3Al) increase. As for alloyed elements Co, Re and W, the pinning effect of solute atom on the γ(Ni)/γ‧(Ni3Al) misfit dislocation increases with the increasing of the atomic radius.

  13. Physicochemical characterization of anionic lipid-based ternary siRNA complexes.

    PubMed

    Kapoor, Mamta; Burgess, Diane J

    2012-07-01

    Physicochemical characterization is a useful tool in understanding lipoplex assemblies and their correlation to biological activity. Anionic lipid-based ternary siRNA complexes composed of anionic liposomes (DOPG/DOPE), calcium ions and siRNA, have recently been shown to be safe and efficient in a breast cancer cell culture model. In the present work, the effects of various formulation parameters such as liposome composition (DOPG/DOPE ratio) and anionic lipid/Ca2+/siRNA molar charge ratio, on the physicochemical attributes (particle size, surface charge, siRNA loading efficiency and serum stability) of these ternary anionic lipoplexes were evaluated. Particle size, siRNA loading efficiency and serum stability correlated with the in vitro silencing efficiency of these lipoplexes. For example, large lipoplex particles (5/2.5/1 anionic lipid/Ca2+/siRNA molar charge ratio) showed less efficient silencing while absolute serum stability and high siRNA loading (1.3/2.5/1 anionic lipid/Ca2+/siRNA molar charge ratio), exhibited maximum silencing in breast cancer cells. The physicochemical properties also indicated that the siRNA exists in the complexed and/or encapsulated form within the lipoplexes, depending on the anionic lipid/siRNA charge ratio. Based on these studies a model representing lipid-siRNA association within the anionic lipoplexes prepared under various formulation conditions is proposed. Physicochemical attributes can be utilized to estimate in vitro activity of lipid-siRNA complexes and understand their morphology.

  14. Memory type switching behavior of ternary Ge20Te80-x Sn x (0  ⩽  x  ⩽  4) chalcogenide compounds

    NASA Astrophysics Data System (ADS)

    Jeevan Fernandes, Brian; Sridharan, Kishore; Munga, Pumlian; Ramesh, K.; Udayashankar, N. K.

    2016-07-01

    Chalcogenide compounds have gained huge research interest recently owing to their capability to transform from an amorphous to a crystalline phase with varying electrical properties. Such materials can be applied in building a new class of memories, such as phase-change memory and programmable metallization cells. Here we report the memory type electrical switching behavior of a ternary chalcogenide compound synthesized by doping Tin (Sn) in a germanium-telluride (Ge20Te80) host matrix, which yielded a composition of Ge20Te80-x Sn x (0  ⩽  x  ⩽  4). Results indicate a remarkable decrease in the threshold switching voltage (V T) from 140 to 61 V when the Sn concentration was increased stepwise, which is attributed to the domination of the metallicity factor leading to reduced amorphous network connectivity and rigidity. Variation in the threshold switching voltage (V T) was noticed even when the sample thickness and temperature were altered, confirming that the memory switching process is of thermal origin. Investigations using x-ray diffraction (XRD) and scanning electron microscopy (SEM) revealed the formation of a crystalline channel that acts as the conduction path between the two electrodes in the switched region. Structural and morphological studies indicated that Sn metal remained as a micro inclusion in the matrix and hardly contributed to the rigid amorphous network formation in Ge20Te80-x Sn x . Memory type electrical switching observed in these ternary chalcogenide compounds synthesized herein can be explored further for the fabrication of phase-change memory devices.

  15. Electrolytes for low-temperature lithium batteries based on ternary mixtures of aliphatic carbonates

    SciTech Connect

    Smart, M.C.; Ratnakumar, B.V.; Surampudi, S.

    1999-02-01

    The low-temperature performance of lithium-ion cells is mainly limited by the electrolyte solution, which not only determines the ionic mobility between electrodes but also strongly affects the nature of surface films formed on the carbonaceous anode. The surface films provide kinetic stability to the electrode (toward electrolyte) and permit charge (electron) transfer across them, which in turn determine the cycle life and rate capability of lithium-ion cells. Aiming at enhancing low-temperature cell performance, the authors have studied electrolyte solutions based on different ratios of alkyl carbonate solvent mixtures, i.e., ethylene carbonate (EC), dimethyl carbonate (DMC), and diethyl carbonate (DEC), in terms of electrolyte conductivity, film resistance, film stability, and kinetics of lithium intercalation and deintercalation, at various temperatures. Electrolytes based on the ternary mixtures of EC, DEC, and DMC emerged as preferred combination compared to the binary analogues both in terms of conductivity and surface film characteristics, especially at low temperatures. These studies are further corroborated in sealed AA cells, which showed a synergistic effect of high durability from the DMC-based solutions and improved low-temperature performance from the DEC-based electrolytes.

  16. Perfluoro anion based binary and ternary ionic liquids as electrolytes for dye-sensitized solar cells

    NASA Astrophysics Data System (ADS)

    Lin, Hsi-Hsin; Peng, Jia-De; Suryanarayanan, V.; Velayutham, D.; Ho, Kuo-Chuan

    2016-04-01

    In this work, eight new ionic liquids (ILs) based on triethylammonium (TEA) or n-methylpiperidinium (NMP) cations and perfluoro carboxylate (PFC) anions having different carbon chain lengths are synthesized and their physico-chemical properties such as density, decomposition temperature, viscosity and conductivity are determined. Photovoltaic characteristics of dye-sensitized solar cells (DSSCs) with binary ionic liquids electrolytes, containing the mixture of the synthesized ILs and 1-methyl-3-propyl imidazolium iodide (PMII) (v/v = 35/65), are evaluated. Among the different ILs, solar cells containing NMP based ILs show higher VOC than that of TEA, whereas, higher JSC is noted for the DSSCs incorporated with the latter when compared to the former. Further, the photo-current of the DSSCs decreases with the increase of the carbon chain length of perfluoro carboxylate anionic group of ILs. The cell performance of the DSSC containing ternary ionic liquids-based electrolytes compose of NMP-2C/TEA-2C/PMII (v/v/v = 28/7/65) exhibits a JSC of 12.99 mA cm-2, a VOC of 639.0 mV, a FF of 0.72, and a cell efficiency of 6.01%. The extraordinary durability of the DSSC containing the above combination of electrolytes stored in dark at 50 °C is proved to be unfailing up to 1200 h.

  17. Ternary Sn-Ti-O based nanostructures as anodes for lithium ion batteries.

    PubMed

    Wang, Hongkang; Huang, He; Niu, Chunming; Rogach, Andrey L

    2015-03-25

    SnO(x) (x = 0, 1, 2) and TiO(2) are widely considered to be potential anode candidates for next generation lithium ion batteries. In terms of the lithium storage mechanisms, TiO(2) anodes operate on the base of the Li ion intercalation-deintercalation, and they typically display long cycling life and high rate capability, arising from the negligible cell volume change during the discharge-charge process, while their performance is limited by low specific capacity and low electronic conductivity. SnO(x) anodes rely on the alloying-dealloying reaction with Li ions, and typically exhibit large specific capacity but poor cycling performance, originating from the extremely large volume change and thus the resultant pulverization problems. Making use of their advantages and minimizing the disadvantages, numerous strategies have been developed in the recent years to design composite nanostructured Sn-Ti-O ternary systems. This Review aims to provide rational understanding on their design and the improvement of electrochemical properties of such systems, including SnO(x) -TiO(2) nanocomposites mixing at nanoscale and nanostructured Sn(x) Ti(1-x) O(2) solid solutions doped at the atomic level, as well as their combinations with carbon-based nanomaterials. PMID:25504364

  18. Determination of tetracycline in milk by using nucleotide/lanthanide coordination polymer-based ternary complex.

    PubMed

    Tan, Hongliang; Ma, Chanjiao; Song, Yonghai; Xu, Fugang; Chen, Shouhui; Wang, Li

    2013-12-15

    The meta-organic coordination polymers have been emerged as fascinating nanomaterials because of their tunable nature. In this work, we employed lanthanide coordination polymer self-assembled from adenosine monophosphate (AMP) and europium ion (Eu(3+)) as receptor reagent and citrate (Cit) as ancillary ligand to construct a fluorescent sensor for the detection of tetracycline (Tc) in milk. The co-coordination of Cit and Tc with Eu(3+) on the surface of the coordination polymer AMP/Eu leads to the formation of ternary complex which emitted strong fluorescence due to the removal of coordinated water molecules and an intramolecular energy transfer from Tc to Eu(3+). The fluorescent intensity of Eu(3+) displayed a good linear response to Tc concentrations in the range of 0.1-20 μM with a detection limit of 60 nM. This method was successfully applied to determine the levels of Tc in milk, which is the first application of coordination polymer as a fluorescent sensor in real sample. Compared with other Eu(3+)-based fluorescent methods for Tc detection, the presented method allows simple, direct analysis of Tc without requiring special reaction media or complicated prepreparation processes. This straightforward strategy could be extended to the preparation of other lanthanide coordination polymer-based fluorescent probes for applications in biosensing, imaging, drug delivery, and so on.

  19. First-principles study of ternary graphite compounds cointercalated with alkali atoms (Li, Na, and K) and alkylamines towards alkali ion battery applications

    NASA Astrophysics Data System (ADS)

    Ri, Gum-Chol; Yu, Chol-Jun; Kim, Jin-Song; Hong, Song-Nam; Jong, Un-Gi; Ri, Mun-Hyok

    2016-08-01

    First-principles calculations were carried out to investigate the structural, energetic, and electronic properties of ternary graphite compounds cointercalated with alkali atoms (AM = Li, Na, and K) and normal alkylamine molecules (nCx; x = 1, 2, 3, 4), denoted as AM-nCx-GICs. From the optimization of the orthorhombic unit cells for the crystalline compounds, it was found that, with the increase in the atomic number of alkali atoms, the layer separations decrease in contrast to AM-GICs, while the bond lengths between alkali atoms and graphene layer, and nitrogen atom of alkylamine increase. The calculated formation energies and interlayer binding energies of AM-nC3-GICs indicate that the compounds is increasingly stabilized from Li to K, and the energy barriers for migration of alkali atoms suggest that alkali cation with larger ionic radius diffuses more smoothly in graphite, being similar to AM-GICs. Through the analysis of electronic properties, it was established that more extent of electronic charge is transferred from more electropositive alkali atom to the carbon ring of graphene layer, and the hybridization of valence electron orbitals between alkylamine molecules and graphene layer is occurred.

  20. Large scale simulations of the mechanical properties of layered transition metal ternary compounds for fossil energy power system applications

    SciTech Connect

    Ching, Wai-Yim

    2014-12-31

    Advanced materials with applications in extreme conditions such as high temperature, high pressure, and corrosive environments play a critical role in the development of new technologies to significantly improve the performance of different types of power plants. Materials that are currently employed in fossil energy conversion systems are typically the Ni-based alloys and stainless steels that have already reached their ultimate performance limits. Incremental improvements are unlikely to meet the more stringent requirements aimed at increased efficiency and reduce risks while addressing environmental concerns and keeping costs low. Computational studies can lead the way in the search for novel materials or for significant improvements in existing materials that can meet such requirements. Detailed computational studies with sufficient predictive power can provide an atomistic level understanding of the key characteristics that lead to desirable properties. This project focuses on the comprehensive study of a new class of materials called MAX phases, or Mn+1AXn (M = a transition metal, A = Al or other group III, IV, and V elements, X = C or N). The MAX phases are layered transition metal carbides or nitrides with a rare combination of metallic and ceramic properties. Due to their unique structural arrangements and special types of bonding, these thermodynamically stable alloys possess some of the most outstanding properties. We used a genomic approach in screening a large number of potential MAX phases and established a database for 665 viable MAX compounds on the structure, mechanical and electronic properties and investigated the correlations between them. This database if then used as a tool for materials informatics for further exploration of this class of intermetallic compounds.

  1. Photovoltaic Devices Employing Ternary PbSxSe1-x Nanocrystals

    SciTech Connect

    Ma, Wanli; Luther, Joseph; Zheng, Haimei; Wu, Yue; Alivisatos, A. Paul

    2009-02-05

    We report solar cells based on highly confined nanocrystals of the ternary compound PbSxSe1-x. Crystalline, monodisperse alloyed nanocrystals are obtained using a one-pot, hot injection reaction. Rutherford back scattering and energy filtered transmission electron microscopy suggest that the S and Se anions are uniformly distributed in the alloy nanoparticles. Photovoltaic devices made using ternary nanoparticles are more efficient than either pure PbS or pure PbSe based nanocrystal devices.

  2. Multinuclear high-resolution NMR study of compounds from the ternary system NaF-CaF2-AlF3: from determination to modeling of NMR parameters.

    PubMed

    Martineau, C; Body, M; Legein, C; Silly, G; Buzaré, J-Y; Fayon, F

    2006-12-11

    27Al and 23Na NMR satellite transition spectroscopy and 3Q magic-angle-spinning spectra are recorded for three compounds from the ternary NaF-CaF2-AlF3 system. The quadrupolar frequency nuQ, asymmetry parameter etaQ, and isotropic chemical shift deltaiso are extracted from the spectrum reconstructions for five aluminum and four sodium sites. The quadrupolar parameters are calculated using the LAPW-based ab initio code WIEN2k. It is necessary to perform a structure optimization of all compounds to ensure a fine agreement between experimental and calculated parameters. By a comparison of experimental and calculated values, an attribution of all of the 27Al and 23Na NMR lines to the crystallographic sites is achieved. High-speed 19F NMR MAS spectra are recorded and reconstructed for the same compounds, leading to the determination of 18 isotropic chemical shifts. The superposition model developed by Bureau et al. is used, allowing a bijective assignment of the 19F NMR lines to the crystallographic sites. PMID:17140229

  3. Polytypic Nanocrystals of Cu-Based Ternary Chalcogenides: Colloidal Synthesis and Photoelectrochemical Properties.

    PubMed

    Wu, Liang; Chen, Shi-You; Fan, Feng-Jia; Zhuang, Tao-Tao; Dai, Chen-Min; Yu, Shu-Hong

    2016-05-01

    Heterocrystalline polytype nanostructured semiconductors have been attracting more and more attention in recent years due to their novel structures and special interfaces. Up to now, controlled polytypic nanostructures are mostly realized in II-VI and III-V semiconductors. Herein, we report the synthesis and photoelectrochemical properties of Cu-based ternary I-III-VI2 chalcogenide polytypic nanocrystals, with a focus on polytypic CuInS2 (CIS), CuInSe2 (CISe), and CuIn(S0.5Se0.5)2 alloy nanocrystals. Each obtained polytypic nanocrystal is constructed with a wurtzite hexagonal column and a zinc blende/chalcopyrite cusp, regardless of the S/Se ratio. The growth mechanisms of polytypic CIS and CISe nanocrystals have been studied by time-dependent experiments. The polytypic nanocrystals are solution-deposited on indium-tin oxide glass substrate and used as a photoelectrode, thus showing stable photoelectrochemical activity in aqueous solution. Density functional theory calculation was used to study the electronic structure and the band gap alignment. This versatile synthetic method provides a new route for synthesis of novel polytypic nanostructured semiconductors with unique properties. PMID:27063512

  4. True ternary fission

    NASA Astrophysics Data System (ADS)

    Vijayaraghavan, K. R.; Balasubramaniam, M.; von Oertzen, W.

    2015-04-01

    The study of the ternary fission of nuclei has received new interest recently. It is of general interest for nuclear dynamics, although the process is very rare. In the present work, we discuss the possibilities of true ternary fission (fragment masses A >30 ) in 252Cf for different mass splits. These mass splits are strongly favored in a collinear geometry. Based on the three cluster model (TCM), it is shown that the true ternary fission into fragments with almost equal masses is one of the possible fission modes in 252Cf . For general decays it is shown that the formation of the lightest fragment at the center has the highest probability. Further the formation of tin isotopes and/or other closed shell fragments are favored. For the decay products the presence of closed shell nuclei among the three fragments enhances the decay probabilities.

  5. Diffuse interface simulation of ternary fluids in contact with solid

    NASA Astrophysics Data System (ADS)

    Zhang, Chun-Yu; Ding, Hang; Gao, Peng; Wu, Yan-Ling

    2016-03-01

    In this article we developed a geometrical wetting condition for diffuse-interface simulation of ternary fluid flows with moving contact lines. The wettability of the substrate in the presence of ternary fluid flows is represented by multiple contact angles, corresponding to the different material properties between the respective fluid and the substrate. Displacement of ternary fluid flows on the substrate leads to the occurrence of moving contact point, at which three moving contact lines meet. We proposed a weighted contact angle model, to replace the jump in contact angle at the contact point by a relatively smooth transition of contact angle over a region of 'diffuse contact point' of finite size. Based on this model, we extended the geometrical formulation of wetting condition for two-phase flows with moving contact lines to ternary flows with moving contact lines. Combining this wetting condition, a Navier-Stokes solver and a ternary-fluid model, we simulated two-dimensional spreading of a compound droplet on a substrate, and validated the numerical results of the drop shape at equilibrium by comparing against the analytical solution. We also checked the convergence rate of the simulation by investigating the axisymmetric drop spreading in a capillary tube. Finally, we applied the model to a variety of applications of practical importance, including impact of a circular cylinder into a pool of two layers of different fluids and sliding of a three-dimensional compound droplet in shear flows.

  6. A simple urea-based route to ternary metal oxynitride nanoparticles

    SciTech Connect

    Gomathi, A.; Reshma, S.; Rao, C.N.R.

    2009-01-15

    Ternary metal oxynitrides are generally prepared by heating the corresponding metal oxides with ammonia for long durations at high temperatures. In order to find a simple route that avoids use of gaseous ammonia, we have employed urea as the nitriding agent. In this method, ternary metal oxynitrides are obtained by heating the corresponding metal carbonates and transition metal oxides with excess urea. By this route, ternary metal oxynitrides of the formulae MTaO{sub 2}N (M=Ca, Sr or Ba), MNbO{sub 2}N (M=Sr or Ba), LaTiO{sub 2}N and SrMoO{sub 3-x}N{sub x} have been prepared successfully. The oxynitrides so obtained were generally in the form of nanoparticles, and were characterized by various physical techniques. - Graphical abstract: Nanoparticles of ternary metal oxynitrides can be synthesized by means of urea route. Given is the TEM image of the nanoparticles of CaTaO{sub 2}N so obtained and the insets show the SAED pattern and HREM image of the nanoparticles.

  7. GaSb based ternary and quaternary diffused junction devices for TPV applications

    SciTech Connect

    Sundaram, V.S.; Saban, S.B.; Morgan, M.D.; Horne, W.E.; Evans, B.D.; Ketterl, J.R.; Morosini, M.B.; Patel, N.B.; Field, H.

    1997-03-01

    In this work we report the characteristics of ternary, GaInSb (Eg=0.70eV) and quarternary, GaInAsSb (Eg=0.5eV) diffused junction photovoltaic devices. The unique feature of the quarternary device is the extended long-wavelength response to 2.1 microns enabling the efficient use of the blackbody-like thermal sources operating at 1373 K in thermophotovoltaic energy conversion systems. The ternary device was fabricated by diffusing zinc into a n-type (100) oriented GaInSb substrate. For the quarternary, a four micron thick Te doped GaInAsSb layer grown by LPE on a n-type GaSb(100) wafer was used as the starting substrate for zinc diffusion. The ternary device exhibits an open circuit voltage of 0.38 V, Fill Factor of 0.63 and a short circuit current of 0.8A/cm{sup 2}, while the corresponding values for the quarternary device are 0.25 V, 0.58 and 0.8A/cm{sup 2}, respectively. The peak internal quantum efficiency for the ternary is over 90{percent} and that of the quarternary is above 75{percent}. Process optimization should improve the performance charcateristics of the quarternary. {copyright} {ital 1997 American Institute of Physics.}

  8. Cyclodextrin based ternary system of modafinil: Effect of trimethyl chitosan and polyvinylpyrrolidone as complexing agents.

    PubMed

    Patel, Parth; Agrawal, Y K; Sarvaiya, Jayrajsinh

    2016-03-01

    Modafinil is an approved drug for the treatment of narcolepsy and have a strong market presence in many countries. The drug is widely consumed for off-label uses and currently listed as a restricted drug. Modafinil has very low water solubility. To enhance the aqueous solubility of modafinil by the formation of a ternary complex with Hydroxypropyl-β-cyclodextrin and two hydrophilic polymers was the main objective of the present study. Pyrrolidone (PVP K30) and a water soluble chitosan derivative, trimethyl chitosan (TMC) were studied by solution state and solid state characterization methods for their discriminatory efficiency in solubility enhancement of modafinil. Phase solubility study depicted the highest complexation efficiency (2.22) of cyclodextrin derivative in the presence of TMC compared to the same in the presence of PVP K30 (0.08) and in the absence of any polymer (0.92). FT-IR analysis of binary and ternary complex expressed comparable contribution of both polymers in formation of inclusion complex. The thermal behaviour of binary and ternary complex, involving individual polymers disclosed the influence of TMC on polymorphism of the drug. DSC study revealed efficiency of TMC to prevent conversion of metastable polymorphic form to stable polymorphic form. Ternary complex, involving TMC enhanced water solubility of the drug 1.5 times more compared to the binary complex of the drug whereas PVP K30 reduced the Solubility.

  9. Low-Temperature Synthesis of New Ternary Chalcogenide Compounds of Copper, Gold, and Mercury Using Alkali Metal Polychalcogenide Fluxes

    NASA Astrophysics Data System (ADS)

    Park, Younbong

    In last two decades great efforts have been exerted to find new materials with interesting optical, electrical, and catalytic properties. Metal chalcogenides have been studied extensively because of their interesting physical properties and rich structural chemistry, among the potential materials. Prior to this work, most known metal chalcogenides had been synthesized at high temperature (T > 500^circC). Intermediate temperature synthesis in solid state chemistry was seldom pursued because of the extremely slow diffusion rates between reactants. This intermediate temperature regime could be a new synthesis condition if one looks for new materials with unusual structural features and properties. Metastable or kinetically stable compounds can be stabilized in this intermediate temperature regime, in contrast to the thermodynamically stable high temperature compounds. Molten salts, especially alkali metal polychalcogenide fluxes, can provide a route for exploring new chalcogenide materials at intermediate temperatures. These fluxes are very reactive and melt as low as 145^circC (mp of K_2S_4). Using these fluxes as reaction media, we have encountered many novel chalcogenide compounds with unusual structures and interesting electrical properties (semiconductors to metallic conductors). Low-dimensional polychalcogenide compounds of alpha-ACuQ_4 (A = K, Cs; Q = S, Se), beta -KCuS_4, KAuQ_5 (Q = S, Se), K_3AuSe_ {13}, Na_3AuSe _8, and CsAuSe_3 exhibit the beautiful structural diversity and bonding flexibility of the polychalcogenide ligands. In addition, many novel chalcogenide compounds of Cu, Hg, and Au with low-dimensional structures. The preparation of novel mixed -valence Cu compounds, K_2Cu _5Te_5, Cs _3Cu_8Te_ {10}, Na_3Cu _4Se_4, K _3Cu_8S_4 Te_2, and KCu_4 S_2Te, which show interesting metallic properties, especially underscores the enormous potential of the molten salt method for the synthesis of new chalcogenide materials with interesting physical properties

  10. A comparative first-principles study on electronic structures and mechanical properties of ternary intermetallic compounds Al8Cr4Y and Al8Cu4Y: Pressure and tension effects

    NASA Astrophysics Data System (ADS)

    Yang, Wenchao; Pang, Mingjun; Tan, Yong; Zhan, Yongzhong

    2016-11-01

    An investigation into the bulk properties, elastic properties and Debye temperature under pressure, and deformation mode under tension of Al8Cu4Y and Al8Cr4Y compounds was investigated by using first principles calculations based on density functional theory. The calculated lattice constants for the ternary compounds (Al8Cu4Y and Al8Cr4Y) are in good agreement with the experimental data. It can be seen from interatomic distances that the bonding between Al1 atom and Cr, Y, and Al2 atoms in Al8Cr4Y are stronger than Al8Cu4Y. The results of cohesive energy show that Al8Cr4Y should be easier to be formed and much stronger chemical bonds than Al8Cu4Y. The bulk modulus B, shear modulus G, Young's modulus E and Poisson's ratio ν can be obtained by using the Voigt-Reuss-Hill averaging scheme. From the results of elastic properties, Al8Cr4Y has the stronger mechanical behavior than Al8Cu4Y. Our calculations also show that pressure has a greater effect on mechanical behavior for both compounds. The ideal tensile strength are obtained by stress-strain relationships under [001](001) uniaxial tensile deformation, which are 15.4 and 23.4 GPa for Al8Cu4Y and Al8Cr4Y, respectively. The total and partial density of states and electron charge density under uniaxial tensile deformations for Al8Cu4Y and Al8Cr4Y compounds are also calculated and discussed in this work.

  11. Bioinspired Ternary Artificial Nacre Nanocomposites Based on Reduced Graphene Oxide and Nanofibrillar Cellulose.

    PubMed

    Duan, Jianli; Gong, Shanshan; Gao, Yuan; Xie, Xiaolin; Jiang, Lei; Cheng, Qunfeng

    2016-04-27

    Inspired by the nacre, we demonstrated the integrated ternary artificial nacre nanocomposites through synergistic toughening of graphene oxide (GO) and nanofibrillar cellulose (NFC). In addition, the covalent bonding was introduced between adjacent GO nanosheets. The synergistic toughening effects from building blocks of one-dimensional NFC and two-dimensional GO, interface interactions of hydrogen and covalent bonding together result in the integrated mechanical properties including high tensile strength, toughness, and fatigue life as well as high electrical conductivity. These extraordinary properties of the ternary synthetic nacre nanocomposites allow the support for advances in diverse strategic fields including stretchable electronics, transportation, and energy. Such bioinspired strategy also provides a new insight in designing novel multifunctional nanocomposites. PMID:27054460

  12. Neutronics and activation analysis of lithium-based ternary alloys in IFE blankets

    DOE PAGESBeta

    Jolodosky, Alejandra; Kramer, Kevin; Meier, Wayne; DeMuth, James; Reyes, Susana; Fratoni, Massimiliano

    2016-04-09

    Here we report that an attractive feature of using liquid lithium as the breeder and coolant in fusion blankets is that it has very high tritium solubility and results in very low levels of tritium permeation throughout the facility infrastructure. However, lithium metal vigorously reacts with air and water and presents plant safety concerns. The Lawrence Livermore National Laboratory is carrying an effort to develop a lithium-based alloy that maintains the beneficial properties of lithium (e.g. high tritium breeding and solubility) and at the same time reduces overall flammability concerns. This study evaluates the neutronics performance of lithium-based alloys inmore » the blanket of an inertial fusion energy chamber in order to inform such development. 3-D Monte Carlo calculations were performed to evaluate two main neutronics performance parameters for the blanket: tritium breeding ratio (TBR), and the fusion energy multiplication factor (EMF). It was found that elements that exhibit low absorption cross sections and higher q-values such as lead, tin, and strontium, perform well with those that have high neutron multiplication such as lead and bismuth. These elements meet TBR constrains ranging from 1.02 to 1.1. However, most alloys do not reach EMFs greater than 1.15. Additionally, it was found that enriching lithium significantly increases the TBR and decreases the minimum lithium concentration by more than 60%. The amount of enrichment depends on how much total lithium is in the alloy to begin with. Alloys that performed well in the TBR and EMF calculations were considered for activation analysis. Activation simulations were executed with 50 years of irradiation and 300 years of cooling. It was discovered that bismuth is a poor choice due to achieving the highest decay heat, contact dose rates, and accident doses. In addition, it does not meet the waste disposal ratings (WDR). Some of the activation results for alloys with tin, zinc, and gallium were in

  13. Magnetostriction and texture development in binary and ternary iron-gallium-based alloys

    NASA Astrophysics Data System (ADS)

    Mungsantisuk, Pinai

    2005-07-01

    The rare earth-free bcc FeGa-based alloys have an excellent combination of large low-field magnetostriction at room temperature, good mechanical properties, low hysteresis, and relatively low cost. These alloys are attractive for use in numerous sensor and actuator devices. The first part of this dissertation examines the influence of partial substitutions of Ga with Al, Be, Si, Ge, and Sn and partial substitutions of Fe with Co and Ni. The work involved directional growth of [001] textured rods of these ternary alloys using a Vertical Bridgman process, X-ray diffraction analysis, magnetic property measurements using vibrating sample magnetometry, and magnetostriction measurements. It is shown that substitution of Ga with Al can be made in FeGa alloys in certain composition ranges without a reduction in magnetostriction, and the additions of Si, Ge, and Sn results in a sharp decrease of magnetostriction. The addition or substitute of Be, due to its smaller size than Fe, resulted in only a slight decrease of magnetostriction. Substitution of Fe with Ni and Co results in a significant decrease of the magnetostriction. The work also evaluated the elastic properties of Fe-x at. % Ga and Fe-(20-y) at. % Ga-y at. % Al polycrystalline alloys using resonant ultrasound spectroscopy. Young's modulus obtained for FeGa and FeGaAl alloys were in the range of 110 to 170 GPa which are several times that for Terfenol-D alloys. Thus, large-force delivery is possible from FeGa alloy based actuators even though saturation strain values are smaller than that of Terfenol-D. The second part of this work examined the development of an inexpensive thermomechanical processing method to obtain [001] textured polycrystalline Fe-15 at. % Ga alloys. The processing involved a sequence of controlled hot rolling, two-stage warm rolling with intermediate anneal, and texture anneal. Roll forces measured and the extent of reductions feasible indicated an excellent processability. Texture evolution

  14. Activity Coefficient Derivatives of Ternary Systems Based on Scatchard's Neutral Electrolyte description

    SciTech Connect

    Miller, D G

    2007-05-16

    Activity coefficient derivatives with respect to molality are presented for the Scatchard Neutral Electrolyte description of a ternary common-ion electrolyte system. These quantities are needed for the calculation of 'diffusion Onsager coefficients' and in turn for tests of the Onsager Reciprocal Relations in diffusion. The usually-omitted b{sub 23} term is included. The direct SNE binary approximations and a further approximation are discussed. Binary evaluation strategies other than constant ionic strength are considered.

  15. Synthesis, structure, and properties of four ternary compounds: CaSrTt, Tt=Si, Ge, Sn, Pb

    SciTech Connect

    Liu Shengfeng; Corbett, John D. . E-mail: jcorbett@iastate.edu

    2006-03-15

    The title compounds were synthesized and characterized by structural measurements and electronic structure calculations. Single-crystal X-ray diffraction analyses established that they all have the orthorhombic inverse-PbCl{sub 2}-type structure (Pnma, Z=4, a=8.108(2), 8.124(2), 8.421(2), 8.509(2)A; b=4.944(1), 4.949(1), 5.168(1), 5.189(1)A; c=9.170(2), 9.184(2), 9.685(2), 9.740(2)A, respectively). The tetrel (Tt) atoms are situated in tricapped trigonal prisms of ordered Sr and Ca atoms in which the smaller Ca atoms play a distinctive role. The structure is distinguishable from the Co{sub 2}Si type by its more nearly ideal 6+3 (TCTP) environment about Tt rather than a higher coordination by cations. Other representations of the two structural types are also considered. Electronic band structure calculations suggest that the compounds are semiconductors, in agreement with literature data on their Ae{sub 2}Tt analogues.

  16. Ternary copper(II) complexes with amino acid chains and heterocyclic bases: DNA binding, cytotoxic and cell apoptosis induction properties.

    PubMed

    Ma, Tieliang; Xu, Jun; Wang, Yuan; Yu, Hao; Yang, Yong; Liu, Yang; Ding, Weiliang; Zhu, Wenjiao; Chen, Ruhua; Ge, Zhijun; Tan, Yongfei; Jia, Lei; Zhu, Taofeng

    2015-03-01

    Nowadays, chemotherapy is a common means of oncology. However, it is difficult to find excellent chemotherapy drugs. Here we reported three new ternary copper(II) complexes which have potential chemotherapy characteristics with reduced Schiff base ligand and heterocyclic bases (TBHP), [Cu(phen)(TBHP)]H2O (1), [Cu(dpz)(TBHP)]H2O (2) and [Cu(dppz)(TBHP)]H2O (3) (phen=1,10-phenanthroline, dpz=dipyrido [3,2:2',3'-f]quinoxaline, dppz=dipyrido [3,2-a:2',3'-c]phenazine, H2TBHP=2-(3,5-di-tert-butyl-2-hydroxybenzylamino)-2-benzyl-acetic acid). The DNA-binding properties of the complexes were investigated by spectrometric titrations, ethidium bromide displacement experiments and viscosity measurements. The results indicated that the three complexes, especially the complex 13, can strongly bind to calf-thymus DNA (CT-DNA). The intrinsic binding constants Kb of the ternary copper(II) complexes with CT-DNA were 1.37×10(5), 1.81×10(5) and 3.21×10(5) for 1, 2 and 3 respectively. Comparative cytotoxic activities of the copper(II) complexes were also determined by 3-(4,5-dimethylthiazol-2yl)-2,5-diphenyltetrazolium bromide (MTT) assay. The results showed that the ternary copper(II) complexes had significant cytotoxic activity against the human lung cancer (A549), human esophageal cancer (Eca109) and human gastric cancer (SGC7901) cell lines. Cell apoptosis were detected by AnnexinV/PI flow cytometry and by Western blotting with the protein expression of p53, Bax and Bcl-2. All the three copper complexes can effectively induce apoptosis of the three human tumor cells. PMID:25555321

  17. Plasmonic-resonance-based ternary composite complementary enhancement of the performance of dye-sensitized solar cells

    NASA Astrophysics Data System (ADS)

    Bai, Lihua; Li, Meiya; Liu, Xiaolian; Luoshan, Mengdai; Zhang, Feng; Guo, Kaimo; Zhu, Yongdan; Sun, Beilei; Zhao, Xingzhong

    2016-10-01

    Graphene (G), TiO2 fusiform nanorods (TiO2NRs) adsorbed with Au nanoparticles (AuNPs) are prepared and blended as multifunctional materials into TiO2 nanocrystalline film to form a novel ternary (G-TiO2NRs-Au) composite photoanode in dye-sensitized solar cells (DSSCs). The effects of G-TiO2NRs-Au on the properties of the photoanode and DSSC are investigated. Results show that, by blending G-TiO2NRs-Au, the light absorption and scattering of the photoanode are obviously improved, and the charge transfer resistance R2 and electron recombination are decreased, resulting in a significant enhancement in the short-circuit current density (J sc) and the photoelectric conversion efficiency (PCE) of the DSSCs. The maximum J sc of 17.66 mA cm-2 and PCE of 8.56% are obtained in the optimal G-TiO2NRs-Au-based DSSC, about 33.6% and 35.0% higher than that obtained in the conventional TiO2-based DSSC. This significant improvement in the performance of the DSSC can be attributed to the ternary composite complementary effects of multi-functions from the surface plasmon resonance of AuNPs, light scattering of TiO2NRs, and the improved dye loading and fast electron transmission channel from graphene. This study provides an effective way of ternary composite complementary enhancement of the J sc and PCE of the DSSCs.

  18. Ternary copper(II) complexes with amino acid chains and heterocyclic bases: DNA binding, cytotoxic and cell apoptosis induction properties.

    PubMed

    Ma, Tieliang; Xu, Jun; Wang, Yuan; Yu, Hao; Yang, Yong; Liu, Yang; Ding, Weiliang; Zhu, Wenjiao; Chen, Ruhua; Ge, Zhijun; Tan, Yongfei; Jia, Lei; Zhu, Taofeng

    2015-03-01

    Nowadays, chemotherapy is a common means of oncology. However, it is difficult to find excellent chemotherapy drugs. Here we reported three new ternary copper(II) complexes which have potential chemotherapy characteristics with reduced Schiff base ligand and heterocyclic bases (TBHP), [Cu(phen)(TBHP)]H2O (1), [Cu(dpz)(TBHP)]H2O (2) and [Cu(dppz)(TBHP)]H2O (3) (phen=1,10-phenanthroline, dpz=dipyrido [3,2:2',3'-f]quinoxaline, dppz=dipyrido [3,2-a:2',3'-c]phenazine, H2TBHP=2-(3,5-di-tert-butyl-2-hydroxybenzylamino)-2-benzyl-acetic acid). The DNA-binding properties of the complexes were investigated by spectrometric titrations, ethidium bromide displacement experiments and viscosity measurements. The results indicated that the three complexes, especially the complex 13, can strongly bind to calf-thymus DNA (CT-DNA). The intrinsic binding constants Kb of the ternary copper(II) complexes with CT-DNA were 1.37×10(5), 1.81×10(5) and 3.21×10(5) for 1, 2 and 3 respectively. Comparative cytotoxic activities of the copper(II) complexes were also determined by 3-(4,5-dimethylthiazol-2yl)-2,5-diphenyltetrazolium bromide (MTT) assay. The results showed that the ternary copper(II) complexes had significant cytotoxic activity against the human lung cancer (A549), human esophageal cancer (Eca109) and human gastric cancer (SGC7901) cell lines. Cell apoptosis were detected by AnnexinV/PI flow cytometry and by Western blotting with the protein expression of p53, Bax and Bcl-2. All the three copper complexes can effectively induce apoptosis of the three human tumor cells.

  19. Plasmonic-resonance-based ternary composite complementary enhancement of the performance of dye-sensitized solar cells.

    PubMed

    Bai, Lihua; Li, Meiya; Liu, Xiaolian; Luoshan, Mengdai; Zhang, Feng; Guo, Kaimo; Zhu, Yongdan; Sun, Beilei; Zhao, Xingzhong

    2016-10-14

    Graphene (G), TiO2 fusiform nanorods (TiO2NRs) adsorbed with Au nanoparticles (AuNPs) are prepared and blended as multifunctional materials into TiO2 nanocrystalline film to form a novel ternary (G-TiO2NRs-Au) composite photoanode in dye-sensitized solar cells (DSSCs). The effects of G-TiO2NRs-Au on the properties of the photoanode and DSSC are investigated. Results show that, by blending G-TiO2NRs-Au, the light absorption and scattering of the photoanode are obviously improved, and the charge transfer resistance R2 and electron recombination are decreased, resulting in a significant enhancement in the short-circuit current density (J sc) and the photoelectric conversion efficiency (PCE) of the DSSCs. The maximum J sc of 17.66 mA cm(-2) and PCE of 8.56% are obtained in the optimal G-TiO2NRs-Au-based DSSC, about 33.6% and 35.0% higher than that obtained in the conventional TiO2-based DSSC. This significant improvement in the performance of the DSSC can be attributed to the ternary composite complementary effects of multi-functions from the surface plasmon resonance of AuNPs, light scattering of TiO2NRs, and the improved dye loading and fast electron transmission channel from graphene. This study provides an effective way of ternary composite complementary enhancement of the J sc and PCE of the DSSCs. PMID:27595326

  20. Plasmonic-resonance-based ternary composite complementary enhancement of the performance of dye-sensitized solar cells.

    PubMed

    Bai, Lihua; Li, Meiya; Liu, Xiaolian; Luoshan, Mengdai; Zhang, Feng; Guo, Kaimo; Zhu, Yongdan; Sun, Beilei; Zhao, Xingzhong

    2016-10-14

    Graphene (G), TiO2 fusiform nanorods (TiO2NRs) adsorbed with Au nanoparticles (AuNPs) are prepared and blended as multifunctional materials into TiO2 nanocrystalline film to form a novel ternary (G-TiO2NRs-Au) composite photoanode in dye-sensitized solar cells (DSSCs). The effects of G-TiO2NRs-Au on the properties of the photoanode and DSSC are investigated. Results show that, by blending G-TiO2NRs-Au, the light absorption and scattering of the photoanode are obviously improved, and the charge transfer resistance R2 and electron recombination are decreased, resulting in a significant enhancement in the short-circuit current density (J sc) and the photoelectric conversion efficiency (PCE) of the DSSCs. The maximum J sc of 17.66 mA cm(-2) and PCE of 8.56% are obtained in the optimal G-TiO2NRs-Au-based DSSC, about 33.6% and 35.0% higher than that obtained in the conventional TiO2-based DSSC. This significant improvement in the performance of the DSSC can be attributed to the ternary composite complementary effects of multi-functions from the surface plasmon resonance of AuNPs, light scattering of TiO2NRs, and the improved dye loading and fast electron transmission channel from graphene. This study provides an effective way of ternary composite complementary enhancement of the J sc and PCE of the DSSCs.

  1. Quantum dot ternary-valued full-adder: Logic synthesis by a multiobjective design optimization based on a genetic algorithm

    SciTech Connect

    Klymenko, M. V.; Remacle, F.

    2014-10-28

    A methodology is proposed for designing a low-energy consuming ternary-valued full adder based on a quantum dot (QD) electrostatically coupled with a single electron transistor operating as a charge sensor. The methodology is based on design optimization: the values of the physical parameters of the system required for implementing the logic operations are optimized using a multiobjective genetic algorithm. The searching space is determined by elements of the capacitance matrix describing the electrostatic couplings in the entire device. The objective functions are defined as the maximal absolute error over actual device logic outputs relative to the ideal truth tables for the sum and the carry-out in base 3. The logic units are implemented on the same device: a single dual-gate quantum dot and a charge sensor. Their physical parameters are optimized to compute either the sum or the carry out outputs and are compatible with current experimental capabilities. The outputs are encoded in the value of the electric current passing through the charge sensor, while the logic inputs are supplied by the voltage levels on the two gate electrodes attached to the QD. The complex logic ternary operations are directly implemented on an extremely simple device, characterized by small sizes and low-energy consumption compared to devices based on switching single-electron transistors. The design methodology is general and provides a rational approach for realizing non-switching logic operations on QD devices.

  2. Production method of carbamazepine/saccharin cocrystal particles by using two solution mixing based on the ternary phase diagram

    NASA Astrophysics Data System (ADS)

    Kudo, Shoji; Takiyama, Hiroshi

    2014-04-01

    In the pharmaceutical field, improvement of drug solubility is required, and an interest in cocrystals is growing. Crystallization methods for industrial production of cocrystals have not been developed enough whereas many cocrystals have been prepared in order to find a new crystal form by screening in the laboratory. The objective of this study was the development of the crystallization method which is useful for the industrial production of cocrystal particles based on the phase diagram. A cocrystal of carbamazepine and saccharin was selected as a model substance. The ternary phase diagram of carbamazepine and saccharin in methanol at 303 K was measured. A cocrystallization method of mixing two kinds of different eutectic solutions was designed based on the ternary phase diagram. In order to adjust the cocrystallization conditions, the determination method of the driving force for cocrystal deposition such as supersaturation based on mass balance was proposed. The cocrystal particles were obtained under all the conditions of the five mixing ratios. From these experimental results, the relationship between the supersaturation and the induction time for nucleation was confirmed as well as conventional crystallization. In conclusion, the crystallization method for industrial production of cocrystal particles including the determination of the supersaturation was suggested.

  3. Formation of Cu-Zr-M ternary bulk metallic glasses based on atomic clusters

    NASA Astrophysics Data System (ADS)

    Li, Y. H.; Wang, Q.; Wu, J.; Dong, C.

    2008-02-01

    Ternary Cu-Zr-M (M= Al, Ti and Ag) bulk metallic glasses are investigated using a cluster line approach. New bulk metallic glass rods with compositions lying along the cluster line Cu5Zr6-M were fabricated by copper mould suction, where binary cluster Cu5Zr6 is an Archimedean octahedral antiprism, M being about 4~13.2 at.% for Al, 8.3 at.% for Ti and 9 at.% for Ag. The relevant mechanism was discussed in the light of the cluster-plus-glue-atom model.

  4. Binary and ternary niobium-base superconductors by the infiltration process

    SciTech Connect

    Pickus, M.R.; Holthius, J.T.; Rosen, M.

    1980-06-01

    This report summarizes the work on high field superconducting materials and processes performed at the Materials and Molecular Research Division of the Lawrence Berkeley Laboratory. Two major interrelated focal points characterize this research. One was the decision to restrict the effort to A-15 compounds because of their superior critical temperatures and critical fields. The inherent brittleness of these compounds along with the requirement for a filamentary morphology led to the second focal point: a heavy reliance on a powder approach for the fabrication of superconducting tapes and wires. There have been exceptions to the use of powder techniques where special circumstances such as the nature of a particular alloy system suggested on alternative approach. The quench-age technique described herein is an example of a non-powder approach. Here the niobium-aluminum system is involved and the methodology is based on the fact that in a certain composition range a solid solution of aluminum in niobium is the stable phase at elevated temperatures (1950/sup 0/C), whereas at lower temperatures (< 1100/sup 0/C) the stable phase is the desired A-15 compound. Additionally, niobium forms deformation twins which were found to be effective sites for the nucleation of the A-15 phase.

  5. Neutronics Evaluation of Lithium-Based Ternary Alloys in IFE Blankets

    SciTech Connect

    Jolodosky, A.; Fratoni, M.

    2015-09-22

    , low electrical conductivity and therefore low MHD pressure drop, low chemical reactivity, and extremely low tritium inventory; the addition of sodium (FLiNaBe) has been considered because it retains the properties of FliBe but also lowers the melting point. Although many of these blanket concepts are promising, challenges still remain. The limited amount of beryllium available poses a problem for ceramic breeders such as the HCPB. FLiBe and FLiNaBe are highly viscous and have a low thermal conductivity. Lithium lead possesses a poor thermal conductivity which can cause problems in both DCLL and LiPb blankets. Additionally, the tritium permeation from these two blankets into plant components can be a problem and must be reduced. Consequently, Lawrence Livermore National Laboratory (LLNL) is attempting to develop a lithium-based alloy—most likely a ternary alloy—which maintains the beneficial properties of lithium (e.g. high tritium breeding and solubility) while reducing overall flammability concerns for use in the blanket of an inertial fusion energy (IFE) power plant. The LLNL concept employs inertial confinement fusion (ICF) through the use of lasers aimed at an indirect-driven target composed of deuterium-tritium fuel. The fusion driver/target design implements the same physics currently experimented at the National Ignition Facility (NIF). The plant uses lithium in both the primary coolant and blanket; therefore, lithium-related hazards are of primary concern. Although reducing chemical reactivity is the primary motivation for the development of new lithium alloys, the successful candidates will have to guarantee acceptable performance in all their functions. The scope of this study is to evaluate the neutronics performance of a large number of lithium-based alloys in the blanket of the IFE engine and assess their properties upon activation. This manuscript is organized as follows: Section 12 presents the models and methodologies used for the analysis; Section

  6. Formation of ternary complexes between a macrotricyclic host and hetero-guest pairs: an acid-base controlled selective complexation process.

    PubMed

    Han, Tao; Chen, Chuan-Feng

    2007-10-11

    A triptycene-based cylindrical macrotricyclic host can include diquat and electron-rich aromatics simultaneously to form stable ternary complexes, which is stabilized not only by a charge-transfer (CT) interaction between electron-rich and electron-deficient guests but also by the face to face pi-stacking interactions between the host and the guests. Moreover, a selective complexation process between a ternary complex containing benzidine and a binary complex can be effectively controlled by the use of acid and base.

  7. Microstructures in a ternary eutectic alloy: devising metrics based on neighbourhood relationships

    NASA Astrophysics Data System (ADS)

    Dennstedt, A.; Choudhury, A.; Ratke, L.; Nestler, B.

    2016-03-01

    Ternary eutectics, where three phases form simultaneously from the melt, present an opportunity to study the fundamental science of microstructural pattern formation during the process of solidification. In this paper we investigate these phenomena, both experimentally and by phase-field simulations. The aim is to develop necessary characterisation tools which can be applied to both experimentally determined and simulated microstructures for a quantitative comparison between simulations and experiments. In SEM images of experimental cross sections of directionally solidified Ag-Al-Cu ternary eutectic alloy at least six different types of microstructures are observed. Corresponding 3D phase-field simulations for different solidification conditions and compositions allow us to span and isolate the material parameters which influence the formation of three-phase patterns. Both experimental and simulated microstructures were analysed regarding interface lengths, triple points and number of neighbours. As a result of this integrated experimental and computational effort we conclude that neighbourhood relationships as described herein, turn out to be an appropriate basis to characterise order in patterns.

  8. Combinatorial high-throughput screening for highly active Pd-Ir-Ce based ternary catalysts in electrochemical oxygen reduction reaction.

    PubMed

    Park, Sung Hyeon; Choi, Chang Hyuck; Koh, Jae Kang; Pak, Chanho; Jin, Seon-ah; Woo, Seong Ihl

    2013-11-11

    A combinatorial library having 66 different ternary compositions of Pd-Ir-Ce was prepared via the impregnation method to find the optimum ternary composition with the highest performance toward oxygen reduction reaction (ORR) in acid media. Its performance in ORR activity of the combinatorial array was evaluated through two different combinatorial high-throughput screening methods to gain validity: (1) multielectrode half-cell method and (2) optical screening method. From the combinatorial results, the spot at 79:12:9 for Pd-Ir-Ce (at. %) in the array showed the highest ORR activity. The electrochemical characterizations of the single catalyst demonstrates that the optimized Pd79Ir12Ce9/C catalyst shows 1.5 times the ORR activity compared to that of Pd/C catalyst at 0.85 V (vs. RHE). In the Pd-Ir-Ce based catalysts, X-ray diffraction (XRD) and X-ray photoelectron spectroscopy (XPS) results reveal that Ir and Ce are present in the form of IrO2 and CeO2, respectively, and the electron configuration of Pd is effectively modified through the decoration with IrO2 and CeO2. From the results, we suggest that the electro-modification of Pd through strong metal-metal oxide interaction with IrO2-CeO2 was a reason for the enhanced ORR activity.

  9. Synthesis and characterisation of a novel europium-based graphite intercalation compound

    SciTech Connect

    Emery, Nicolas; Herold, Claire Bellouard, Christine; Delcroix, Pierre; Mareche, Jean-Francois; Lagrange, Philippe

    2008-11-15

    In the lithium-europium-graphite system, a novel ternary compound was synthesised by direct immersion of a pyrolytic graphite platelet in a molten lithium-based alloy with a well chosen Li/Eu ratio at 400 deg. C. The ternary compound exhibits poly-layered intercalated sheets mainly constituted of two europium planes. Its chemical formula can be written Li{sub x}EuC{sub 4}, since the amount of lithium is still not determined. The {sup 151}Eu Moessbauer spectra clearly indicate a +II valence for europium. The magnetic susceptibility and the magnetisation versus temperature reveal a complex behaviour which is qualitatively described thanks to structural hypothesis and analogies with the magnetic properties of the binary EuC{sub 6} compound. A first ferromagnetic transition occurring at 225 K is attributed to interactions between both intercalated europium planes. The lower temperature susceptibility behaviour can be interpreted by antiferromagnetic interactions between in-plane neighbours and ferromagnetic interactions along the c-axis. - Graphical abstract: 1D electronic density profiles along the c-axis of Li{sub x}EuC{sub 4}.

  10. Nanostructure investigation of the layered ternary compound Ni3–x Sn1–y Te2

    NASA Astrophysics Data System (ADS)

    Dankwort, T.; Duppel, V.; Deiseroth, H.-J.; Reiner, C.; Schlosser, M.; Kienle, L.

    2016-09-01

    The structure of Ni3‑x Sn1–y Te2 is characterized by layered structural motifs related to an average NiAs/Ni2In-type. Order/disorder phenomena were analyzed via a detailed nanostructure investigation including electron diffraction and high resolution transmission electron microscopy (HRTEM) in conjunction with image simulation. Dependent on the stoichiometry, commensurate and incommensurate satellite reflections with respect to the parent NiAs structure were observed in Fourier transform and electron diffraction pattern as a result of occupational modulation of Te and Sn atoms. For the commensurate case a triplication of the c-lattice parameter is evident as a result of Sn–Te–Te stacking. Further, HRTEM micrographs indicate additional ordering phenomena along the c* direction depending on Ni/vacancy ordering which was rationalized by an alternating filling of van der Waals gaps with Ni. Also morphological defects in bright field images were observed. HRTEM investigations prove that these morphological defects are of structural nature, i.e. they are based on domains shifted relative to each other (antiphase boundaries).

  11. A review on the synthesis, crystal growth, structure and physical properties of rare earth based quaternary intermetallic compounds

    NASA Astrophysics Data System (ADS)

    Mumbaraddi, Dundappa; Sarkar, Sumanta; Peter, Sebastian C.

    2016-04-01

    This review highlights the synthesis and crystal growth of quaternary intermetallic compounds based on rare earth metals. In the first part of this review, we highlight briefly about intermetallics and their versatile properties in comparison to the constituent elements. In the next part, we have discussed about various synthesis techniques with more focus on the metal flux technique towards the well shaped crystal growth of novel compounds. In the subsequent parts, several disordered quaternary compounds have been reviewed and then outlined most known ordered quaternary compounds with their complex structure. A special attention has been given to the ordered compounds with structural description and relation to the parent binary and ternary compounds. The importance of electronic and structural feature is highlighted as the key roles in designing these materials for emerging applications.

  12. Biodegradable polymer based ternary blends for removal of trace metals from simulated industrial wastewater.

    PubMed

    Prakash, N; Arungalai Vendan, S

    2016-02-01

    The ternary blends consisting of Chitosan (CS), Nylon 6 (Ny 6) and Montmorillonite clay (MM clay) were prepared by the solution blending method with glutaraldehyde. The prepared ternary blends were characterization by Fourier transform infrared spectroscopy (FTIR), X-ray diffraction (XRD), Thermo gravimetric analysis (TGA), Differential scanning calorimetry (DSC) and Scanning electron microscope (SEM). The FTIR results showed that the strong intermolecular hydrogen bondings were established between chitosan, nylon 6 and montmorillonite clay. TGA showed the thermal stability of the blend is enhanced by glutaraldehyde as Crosslink agent. Results of XRD indicated that the relative crystalline of the pure chitosan film was reduced when the polymeric network was reticulated by glutaraldehyde. Finally, the results of scanning electron microscopy (SEM) indicated that the morphology of the blend was rough and heterogenous. Further, it confirms the interaction between the functional groups of the blend components. The extent of removal of the trace metals was found to be almost the same. The removal of these metals at different pH was also done and the maximum removal of the metals was observed at pH 4.5 for both trace metals. Adsorption studies and kinetic analysis have also been made. Moreover, the protonation of amine groups is induced an electrostatic repulsion of cations. When the pH of the solution was more than 5.5, the sorption rate began to decrease. Besides, the quantity of adsorbate on absorbent was fitted as a function in Langmuir and Freundlich isotherm. The sorption kinetics was tested for pseudo first order and pseudo second order reaction. The kinetic experimental data correlated with the second order kinetic model and rate constants of sorption for kinetic models were calculated and accordingly, the correlation coefficients were obtained.

  13. The first example of a mixed valence ternary compound of silver with random distribution of Ag(I) and Ag(II) cations.

    PubMed

    Mazej, Zoran; Michałowski, Tomasz; Goreshnik, Evgeny A; Jagličić, Zvonko; Arčon, Iztok; Szydłowska, Jadwiga; Grochala, Wojciech

    2015-06-28

    The reaction between colourless AgSbF6 and sky-blue Ag(SbF6)2 (molar ratio 2 : 1) in gaseous HF at 323 K yields green Ag3(SbF6)4, a new mixed-valence ternary fluoride of silver. Unlike in all other Ag(I)/Ag(II) systems known to date, the Ag(+) and Ag(2+) cations are randomly distributed on a single 12b Wyckoff position at the 4̄ axis of the I4̄3d cell. Each silver forms four short (4 × 2.316(7) Å) and four long (4 × 2.764(6) Å) contacts with the neighbouring fluorine atoms. The valence bond sum analysis suggests that such coordination would correspond to a severely overbonded Ag(I) and strongly underbonded Ag(II). Thorough inspection of thermal ellipsoids of the fluorine atoms closest to Ag centres reveals their unusual shape, indicating that silver atoms must in fact have different local coordination spheres; this is not immediately apparent from the crystal structure due to static disorder of fluorine atoms. The Ag K-edge XANES analysis confirmed that the average oxidation state of silver is indeed close to +1⅓. The optical absorption spectra lack features typical of a metal thus pointing out to the semiconducting nature of Ag3(SbF6)4. Ag3(SbF6)4 is magnetically diluted and paramagnetic (μ(eff) = 1.9 μ(B)) down to 20 K with a very weak temperature independent paramagnetism. Below 20 K weak antiferromagnetism is observed (Θ = -4.1 K). Replacement of Ag(I) with potassium gives K(I)2Ag(II)(SbF6)4 which is isostructural to Ag(I)2Ag(II)(SbF6)4. Ag3(SbF6)4 is a genuine mixed-valence Ag(I)/Ag(II) compound, i.e. Robin and Day Class I system (localized valences), despite Ag(I) and Ag(II) adopting the same crystallographic position. PMID:25815902

  14. Ternary systems based on PVDF, BaTiO{sub 3} and MWCNTs: Fabrication, characterization, electromagnetic simulation

    SciTech Connect

    Cacciotti, Ilaria; Valentini, Manlio; Nanni, Francesca

    2015-03-10

    In this work, ternary bulk systems based on polyvinylidene fluoride (PVDF), synthesised barium titanate (BaTiO{sub 3}, BT) nanopowder and multi walled carbon nanotubes (MWCNTs) were fabricated by film stacking technique, starting from solvent cast films. The main purpose was to investigate the influence of BT and MWCNTs addition to the polymeric matrix on its microstructural and dielectrical properties. In order to achieve it, different BT concentrations, ranging between the 60 and 75 %wt, were tested, whereas a MWCNTs content of 2 %wt was maintained constant. The morphology was studied by observation at scanning electron microscopy (SEM), the microstructure and crystalline phases investigated by X-Ray diffraction (XRD) and Fourier transform infrared (FT-IR) spectroscopy, and the electromagnetic properties measured in the microwave region (8-12 GHz). The electromagnetic response of the investigated bulk systems was also simulated as function of the sample thickness.

  15. An initial study of binary and ternary Ti-based alloys manufactured using Laser Engineered Net Shaping (LENS(TM))

    NASA Astrophysics Data System (ADS)

    Gray, Alyn M.

    In this study an initial assessment of the composition -- microstructure -- property relationships in binary and ternary Ti -- based systems are made possible using LENS(TM) technology. Laser Engineering Net Shaping (LENS(TM)), a rapid prototyping, directed laser deposition methodology of additive manufacturing (AM) was used to create bulk homogenous specimens that are compositionally graded. Compositionally graded specimens were made possible by incorporating elemental blends of powder during the LENS(TM) process. While there have been numerous studies assessing the influence of common elements (e.g., V, Mo, Al, and Cr) on the resulting microstructure in titanium alloys, other elements have been neglected. A systematic study of the Ti -- Fe -- Al ternary system based upon varying compositions of the eutectoid former, Fe with Al to stabilize the alpha and beta phases respectively has also been neglected. This research effort focuses on exploiting the LENS(TM) process by rapidly assessing the composition -- microstructure -- property relationships in a combinatorial approach for the Ti -- W, Ti -- Fe, and Ti -- Fe -- Al systems. Compositionally graded specimens of Ti -- xW (0< x<40wt.%(14.79at.%)), Ti -- xFe (0< x<35wt.%(36.37at.%)), and Ti -- xFe -- yAl (0

  16. On the path-dependence of the open-cell voltage of a galvanic cell involving a ternary or multinary compound with multiple mobile ionic species under multiple chemical potential gradients.

    PubMed

    Yoo, Han-Ill; Martin, Manfred

    2010-11-28

    It is well known that the open-cell voltage (U) of a galvanic cell involving a binary compound, or a multinary compound with a single kind of mobile ionic species, is a state property under a gradient of chemical potential of the mobile component. It is not so transparent, however, whether U is still a state property when involving a ternary or multinary compound with two or more kinds of mobile ions under multiple chemical potential gradients of those mobile components. We clarify this issue with a multinary oxide that conducts oxide ions, protons and electron holes and is exposed to the chemical potential gradients of both water and oxygen. We show that U is path- and history-dependent, and manifests itself along the diffusion paths of the two mobile components H and O under given boundary conditions.

  17. Identification of Phase Boundaries and Electrical Properties in Ternary Potassium-Sodium Niobate-Based Ceramics.

    PubMed

    Lv, Xiang; Wu, Jiagang; Yang, Shuang; Xiao, Dingquan; Zhu, Jianguo

    2016-07-27

    A large piezoelectric constant (d33) of ∼480 pC/N was attained in new ternary (1-x-y)K0.5Na0.5Nb0.96Sb0.04O3-xBaSnO3-yBi0.5Na0.5ZrO3 ceramics by forming rhombohedral-orthorhombic-tetragonal (R-O-T) phase boundary using the variations of x and y, and such a phase boundary was successfully confirmed by the convergent beam electron diffraction (CBED) patterns. For (1-x)K0.5Na0.5Nb0.96Sb0.04O3-xBaSnO3, the orthorhombic (O) phase is well-maintained for 0 ≤ x ≤ 0.015, and both the R and T phases can be introduced to (0.99-y)K0.5Na0.5Nb0.96Sb0.04O3-0.01BaSnO3-yBi0.5Na0.5ZrO3 with y = 0.025-0.04 by simultaneously tailoring their compositions (x and y); then, R-O-T multiphases can be well-established. The CBED patterns strongly support the existence of R-O-T multiphases in the ceramics with y = 0.035. When the phase transitions endure from O to R-O-T, their piezoelectric activity endures a leapfrog development from ∼165 to ∼480 pC/N. In the region of the R-O-T phase boundary, a large d33 of ∼480 pC/N was attained in the ceramics with x = 0.01 and y = 0.035. In addition, the ceramics with x = 0.01 and y = 0.04 possess a high strain of ∼0.274% due to the multiphases coexistence. According to the variations of dielectric and ferroelectric properties, the enhancement in εr and Pr plays a part in the improved d33 except for the R-O-T phase boundary. We believe that the (K, Na)NbO3 ternary systems can be used to promote piezoelectric activity by forming new phase boundaries. PMID:27404481

  18. The distribution alloying elements in alnico 8 and 9 magnets: Site preference of ternary Ti, Fe, Co, and Ni additions in DO3 Fe3Al, Co3Al, and Ni3Al based intermetallic phases

    NASA Astrophysics Data System (ADS)

    Samolyuk, G. D.; Újfalussy, B.; Stocks, G. M.

    2014-11-01

    Recently, interest in alnico magnetic alloys has been rekindled due to their potential to substitute for rare-earth based permanent magnets provided modest improvements in their coercivity can be achieved without loss of saturation magnetization. Recent experimental studies have indicated that atomic and magnetic structure of the two phases (one AlNi-based, the other FeCo-based) that comprise these spinodally decomposed alloy is not as simple as previously thought. A key issue that arises is the distribution of Fe, Co, and Ti within the AlNi-based matrix phase. In this paper, we report the results of first-principles calculations of the site preference of ternary alloying additions in DO3 Fe3Al, Co3Al, and Ni3Al alloys, as models for the aluminide phase. For compound compositions that are Al rich, which correspond to experimental situation, Ti and Fe are found to occupy the α sites, while Co and Ni prefer the γ sites of the DO3 lattice. An important finding is that the magnetic moments of transition metals in Fe3Al and Co3Al are ordered ferromagnetically, whereas the Ni3Al were found to be nonmagnetic unless the Fe or Co is added as a ternary element.

  19. Novel Iron-based ternary amorphous oxide semiconductor with very high transparency, electronic conductivity, and mobility

    DOE PAGESBeta

    Malasi, A.; Taz, H.; Farah, A.; Patel, M.; Lawrie, Benjamin; Pooser, R.; Baddorf, A.; Duscher, G.; Kalyanaraman, R.

    2015-12-16

    We report that ternary metal oxides of type (Me)2O3 with the primary metal (Me) constituent being Fe (66 atomic (at.) %) along with the two Lanthanide elements Tb (10 at.%) and Dy (24 at.%) can show excellent semiconducting transport properties. Thin films prepared by pulsed laser deposition at room temperature followed by ambient oxidation showed very high electronic conductivity (>5 × 104 S/m) and Hall mobility (>30 cm2/V-s). These films had an amorphous microstructure which was stable to at least 500 °C and large optical transparency with a direct band gap of 2.85 ± 0.14 eV. This material shows emergentmore » semiconducting behavior with significantly higher conductivity and mobility than the constituent insulating oxides. In conclusion, since these results demonstrate a new way to modify the behaviors of transition metal oxides made from unfilled d- and/or f-subshells, a new class of functional transparent conducting oxide materials could be envisioned.« less

  20. Novel Iron-based ternary amorphous oxide semiconductor with very high transparency, electronic conductivity, and mobility

    NASA Astrophysics Data System (ADS)

    Malasi, A.; Taz, H.; Farah, A.; Patel, M.; Lawrie, B.; Pooser, R.; Baddorf, A.; Duscher, G.; Kalyanaraman, R.

    2015-12-01

    Here we report that ternary metal oxides of type (Me)2O3 with the primary metal (Me) constituent being Fe (66 atomic (at.) %) along with the two Lanthanide elements Tb (10 at.%) and Dy (24 at.%) can show excellent semiconducting transport properties. Thin films prepared by pulsed laser deposition at room temperature followed by ambient oxidation showed very high electronic conductivity (>5 × 104 S/m) and Hall mobility (>30 cm2/V-s). These films had an amorphous microstructure which was stable to at least 500 °C and large optical transparency with a direct band gap of 2.85 ± 0.14 eV. This material shows emergent semiconducting behavior with significantly higher conductivity and mobility than the constituent insulating oxides. Since these results demonstrate a new way to modify the behaviors of transition metal oxides made from unfilled d- and/or f-subshells, a new class of functional transparent conducting oxide materials could be envisioned.

  1. Novel Iron-based ternary amorphous oxide semiconductor with very high transparency, electronic conductivity, and mobility

    SciTech Connect

    Malasi, A.; Taz, H.; Farah, A.; Patel, M.; Lawrie, Benjamin; Pooser, R.; Baddorf, A.; Duscher, G.; Kalyanaraman, R.

    2015-12-16

    We report that ternary metal oxides of type (Me)2O3 with the primary metal (Me) constituent being Fe (66 atomic (at.) %) along with the two Lanthanide elements Tb (10 at.%) and Dy (24 at.%) can show excellent semiconducting transport properties. Thin films prepared by pulsed laser deposition at room temperature followed by ambient oxidation showed very high electronic conductivity (>5 × 104 S/m) and Hall mobility (>30 cm2/V-s). These films had an amorphous microstructure which was stable to at least 500 °C and large optical transparency with a direct band gap of 2.85 ± 0.14 eV. This material shows emergent semiconducting behavior with significantly higher conductivity and mobility than the constituent insulating oxides. In conclusion, since these results demonstrate a new way to modify the behaviors of transition metal oxides made from unfilled d- and/or f-subshells, a new class of functional transparent conducting oxide materials could be envisioned.

  2. Novel Iron-based ternary amorphous oxide semiconductor with very high transparency, electronic conductivity, and mobility

    PubMed Central

    Malasi, A.; Taz, H.; Farah, A.; Patel, M.; Lawrie, B.; Pooser, R.; Baddorf, A.; Duscher, G.; Kalyanaraman, R.

    2015-01-01

    Here we report that ternary metal oxides of type (Me)2O3 with the primary metal (Me) constituent being Fe (66 atomic (at.) %) along with the two Lanthanide elements Tb (10 at.%) and Dy (24 at.%) can show excellent semiconducting transport properties. Thin films prepared by pulsed laser deposition at room temperature followed by ambient oxidation showed very high electronic conductivity (>5 × 104 S/m) and Hall mobility (>30 cm2/V-s). These films had an amorphous microstructure which was stable to at least 500 °C and large optical transparency with a direct band gap of 2.85 ± 0.14 eV. This material shows emergent semiconducting behavior with significantly higher conductivity and mobility than the constituent insulating oxides. Since these results demonstrate a new way to modify the behaviors of transition metal oxides made from unfilled d- and/or f-subshells, a new class of functional transparent conducting oxide materials could be envisioned. PMID:26670421

  3. Long-range structural correlations in amorphous ternary In-based oxides

    NASA Astrophysics Data System (ADS)

    Khanal, Rabi; Medvedeva, Julia

    2015-03-01

    In recent years, there is an increasing shift towards the use of oxide semiconductor materials in their amorphous form owing to several technological advantages and the fact that amorphous oxides exhibit similar or even superior properties than their crystalline counterparts. In this work we have systemically investigated the effect of chemical composition and oxygen stoichiometry on the local and long-range structure of ternary amorphous oxides, namely In-X-O with X =Sn, Zn, Ga, Cd, Ge, Sc, Y, or La, by means of ab-initio molecular dynamics. The results reveal that the local MO structure remains nearly intact upon amorphization and exhibit weak dependence on the composition. In marked contrast, the structural characteristics of the metal-metal shell, namely, the M-M distances and M-O-M angles that determine how MO polyhedra are connected into a network, are affected by the presence of X. Complex interplay between several factors such as the cation ionic size, metal-oxygen bond strength, as well as the natural preference for edge, corner, or face-sharing between the MO polyhedra, leads to a correlated behavior in the long-range structure. These findings highlight the mechanisms of the amorphous structure formation as well as the species of the carrier transport in these oxides.

  4. Novel Iron-based ternary amorphous oxide semiconductor with very high transparency, electronic conductivity, and mobility.

    PubMed

    Malasi, A; Taz, H; Farah, A; Patel, M; Lawrie, B; Pooser, R; Baddorf, A; Duscher, G; Kalyanaraman, R

    2015-12-16

    Here we report that ternary metal oxides of type (Me)2O3 with the primary metal (Me) constituent being Fe (66 atomic (at.) %) along with the two Lanthanide elements Tb (10 at.%) and Dy (24 at.%) can show excellent semiconducting transport properties. Thin films prepared by pulsed laser deposition at room temperature followed by ambient oxidation showed very high electronic conductivity (>5 × 10(4) S/m) and Hall mobility (>30 cm(2)/V-s). These films had an amorphous microstructure which was stable to at least 500 °C and large optical transparency with a direct band gap of 2.85 ± 0.14 eV. This material shows emergent semiconducting behavior with significantly higher conductivity and mobility than the constituent insulating oxides. Since these results demonstrate a new way to modify the behaviors of transition metal oxides made from unfilled d- and/or f-subshells, a new class of functional transparent conducting oxide materials could be envisioned.

  5. Omnidirectional photonic band gap enlarged by one-dimensional ternary unmagnetized plasma photonic crystals based on a new Fibonacci quasiperiodic structure

    SciTech Connect

    Zhang Haifeng; Liu Shaobin; Kong Xiangkun; Bian Borui; Dai Yi

    2012-11-15

    In this paper, an omnidirectional photonic band gap realized by one-dimensional ternary unmagnetized plasma photonic crystals based on a new Fibonacci quasiperiodic structure, which is composed of homogeneous unmagnetized plasma and two kinds of isotropic dielectric, is theoretically studied by the transfer matrix method. It has been shown that such an omnidirectional photonic band gap originates from Bragg gap in contrast to zero-n gap or single negative (negative permittivity or negative permeability) gap, and it is insensitive to the incidence angle and the polarization of electromagnetic wave. From the numerical results, the frequency range and central frequency of omnidirectional photonic band gap can be tuned by the thickness and density of the plasma but cease to change with increasing Fibonacci order. The bandwidth of omnidirectional photonic band gap can be notably enlarged. Moreover, the plasma collision frequency has no effect on the bandwidth of omnidirectional photonic band gap. It is shown that such new structure Fibonacci quasiperiodic one-dimensional ternary plasma photonic crystals have a superior feature in the enhancement of frequency range of omnidirectional photonic band gap compared with the conventional ternary and conventional Fibonacci quasiperiodic ternary plasma photonic crystals.

  6. Separation of Acids, Bases, and Neutral Compounds

    NASA Astrophysics Data System (ADS)

    Fujita, Megumi; Mah, Helen M.; Sgarbi, Paulo W. M.; Lall, Manjinder S.; Ly, Tai Wei; Browne, Lois M.

    2003-01-01

    Separation of Acids, Bases, and Neutral Compounds requires the following software, which is available for free download from the Internet: Netscape Navigator, version 4.75 or higher, or Microsoft Internet Explorer, version 5.0 or higher; Chime plug-in, version compatible with your OS and browser (available from MDL); and Flash player, version 5 or higher (available from Macromedia).

  7. Ternary rare earth-lanthanide sulfides

    DOEpatents

    Takeshita, Takuo; Gschneidner JR., Karl A.; Beaudry, Bernard J.

    1987-01-06

    A new ternary rare earth sulfur compound having the formula: where M is a rare earth element selected from the group europium, samarium and ytterbium and x=0.15 to 0.8. The compound has good high-temperature thermoelectric properties and exhibits long-term structural stability up to 1000.degree. C.

  8. Synthesis and characterization of binary and ternary complexes of Co(II), Ni(II), Cu(II) and Zn(II) ions based on 4-aminotoluene-3-sulfonic acid.

    PubMed

    Faheim, Abeer A; Abdou, Safaa N; Abd El-Wahab, Zeinab H

    2013-03-15

    Salicylidene (4-aminotoluene-3-sulfonic acid) Schiff base ligand H(2)L, and its binary and ternary Co(II), Ni(II), Cu(II) and Zn(II) complexes using 8-hydroxyquinoline (8-HOqu) and 2-aminopyridine (2-Ampy) as secondary ligands have been synthesised and characterized via elemental analysis, spectral data (IR, (1)H NMR, mass and solid reflectance), molar conductance, magnetic moment, TG-DSC measurements and XRPD analysis. Correlation of all spectroscopic data suggest that H(2)L ligand acts as monoanionic terdentate ligand with ONO sites coordinating to the metal ions via deprotonated phenolic-O, azomethine-N and sulfonate-O while 2-Ampy behaves as a neutral monodentate ligand via amino group-N and 8-HOqu behaves as a monoanionic bidentate ligand through the ring-N and deprotonated phenolic-O. The thermal behavior of these complexes shows that the coordinated water molecules were eliminated from the complexes at relatively higher temperatures than the hydrated water and there are two routes in removal of coordinated water molecules. All complexes have mononuclear structure and the tetrahedral, square planar or an octahedral geometry have been proposed. The ligand and its complexes have been screened for their antimicrobial activity against Staphylococcus aureus, Bacillus subtilis, Escherichia coli, Salmonella typhimurium, Candida albicans and Aspergillus fumigatus. Among the synthesised compounds, the binary and ternary Ni(II) complexes, (2, 8 and 10) and ternary Zn(II) complex, (12) were found to be very effective against Candida albicans and Bacillus subtilis than all other complexes with MICs of 2 and 8 μg/mL, respectively.

  9. On the importance of thermodynamic investigations for the re-assessment of selected ternary Fe-base systems

    NASA Astrophysics Data System (ADS)

    Presoly, P.; Bernhard, C.

    2016-07-01

    Reliable thermodynamic data are essential for the design and the production of new alloying systems. Particularly, the knowledge of the high-temperature phase transformations (TLiquid, TSolid, TPerit, Tγ→δ) are important for the solidification and the further processing. Investigations of selected commercial Dual-Phase, TRIP and high-Mn TWIP steels by DTA/DSC measurements show that the experimental results differ significantly from the calculation results of thermodynamic databases with respect to the phase transformation temperature and sequence. Based on these findings, it is very important to identify the defective subsystems of complex alloys in order to optimise the thermodynamic databases. In order to verify a quaternary system, e.g. the Fe-C-Si-Mn system, it is important to check the corresponding ternary subsystems. This was performed by DSC measurements of selected model alloys. By doing so, it was found that in Si- and Mn-alloyed Dual-Phase steels the thermodynamic description of the Fe-Si-Mn system is currently inadequate. This is a very important result, since all new designed steel grades for the automotive industry are based on a Fe-C-Si-Mn matrix.

  10. Monolayer MoS2 metal insulator transition based memcapacitor modeling with extension to a ternary device

    NASA Astrophysics Data System (ADS)

    Khan, Abdul Karim; Lee, Byoung Hun

    2016-09-01

    Memcapacitor model based on its one possible physical realization is developed and simulated in order to know its limitation before making a real device. The proposed device structure consists of vertically stacked dielectric layer and MoS2 monolayer between two external metal plates. The Metal Insulator Transition (MIT) phenomenon of MoS2 monolayer is represented in terms of percolation probabilty which is used as the system state. Cluster based site percolation theory is used to mimic the MIT of MoS2 which shows slight discontinuous change in MoS2 monolayer conductivity. The metal to insulator transition switches the capacitance of the device in hysterical way. An Ioffe Regel criterion is used to determine the MIT state of MoS2 monolayer. A good control of MIT time in the range of psec is also achieved by changing a single parameter in the model. The model shows memcapacitive behavior with an edge of fast switching (in psec range) over the previous general models. The model is then extended into vertical cascaded version which behaves like a ternary device instead of binary.

  11. Memory type switching behavior of ternary Ge20Te80‑x Sn x (0  ⩽  x  ⩽  4) chalcogenide compounds

    NASA Astrophysics Data System (ADS)

    Jeevan Fernandes, Brian; Sridharan, Kishore; Munga, Pumlian; Ramesh, K.; Udayashankar, N. K.

    2016-07-01

    Chalcogenide compounds have gained huge research interest recently owing to their capability to transform from an amorphous to a crystalline phase with varying electrical properties. Such materials can be applied in building a new class of memories, such as phase-change memory and programmable metallization cells. Here we report the memory type electrical switching behavior of a ternary chalcogenide compound synthesized by doping Tin (Sn) in a germanium–telluride (Ge20Te80) host matrix, which yielded a composition of Ge20Te80‑x Sn x (0  ⩽  x  ⩽  4). Results indicate a remarkable decrease in the threshold switching voltage (V T) from 140 to 61 V when the Sn concentration was increased stepwise, which is attributed to the domination of the metallicity factor leading to reduced amorphous network connectivity and rigidity. Variation in the threshold switching voltage (V T) was noticed even when the sample thickness and temperature were altered, confirming that the memory switching process is of thermal origin. Investigations using x-ray diffraction (XRD) and scanning electron microscopy (SEM) revealed the formation of a crystalline channel that acts as the conduction path between the two electrodes in the switched region. Structural and morphological studies indicated that Sn metal remained as a micro inclusion in the matrix and hardly contributed to the rigid amorphous network formation in Ge20Te80‑x Sn x . Memory type electrical switching observed in these ternary chalcogenide compounds synthesized herein can be explored further for the fabrication of phase-change memory devices.

  12. Production of Al-Co-Ni Ternary Alloys by the SHS Method for Use in Nickel Based Superalloys Manufacturing

    NASA Astrophysics Data System (ADS)

    Alkan, Murat; Sonmez, M. Seref; Derin, Bora; Yücel, Onuralp; Andreev, Dmitrii E.; Sanin, Vladimir N.; Yukhvid, Vladimir I.

    2015-05-01

    In this study, Al-Co-Ni ternary alloys were synthesized, in order to obtain low-cost starting material for Ni-based superalloy production, by a self-propagating high temperature synthesis (SHS) both under normal gravity conditions (a = 9.81 m/s2) and under high gravity conditions (up to 1000 g-force) by using a centrifugal machine. The mixture of Co3O4-NiO powder were reduced by Al powder for the production of SHS alloys with the estimated compositions of 5-10 mass% Al, 20-65 mass% Co, 25-75 mass% Ni. The effect of green mixture compositions and centrifugal overload on combustion temperature, alloy/slag separations, chemical composition and microstructure of final alloys were investigated. The chemical analysis results showed that production of SHS alloys were achieved by having up to 86.12% of Co and 92.32% of Ni recoveries. The highest metal recovery value was obtained in SHS alloy with the estimated composition of 10%Al-65%Co-25%Ni by the addition of 20% Al2O3 into the green mixture. The metal/slag separation efficiency increased by increasing the centrifugal overload.

  13. Evolutionary multi-objective optimization based comparison of multi-column chromatographic separation processes for a ternary separation.

    PubMed

    Heinonen, Jari; Kukkonen, Saku; Sainio, Tuomo

    2014-09-01

    Performance characteristics of two advanced multi-column chromatographic separation processes with discontinuous feed, Multi-Column Recycling Chromatogrphy (MCRC) and Japan Organo (JO), were investigated for a ternary separation using multi-objective optimization with an evolutionary algorithm. Conventional batch process was used as a reference. Fractionation of a concentrated acid hydrolysate of wood biomass into sulfuric acid, monosaccharide, and acetic acid fractions was used as a model system. Comparison of the separation processes was based on selected performance parameters in their optimized states. Flow rates and step durations were taken as decision variables whereas the column configuration and dimensions were fixed. The MCRC process was found to be considerably more efficient than the other processes with respect to eluent consumption. The batch process gave the highest productivity and the JO process the lowest. Both of the multi-column processes gave significantly higher monosaccharide yield than the batch process. When eluent consumption and monosaccharide yield are taken into account together with productivity, the MCRC process was found to be the most efficient in the studied case. PMID:25060000

  14. Spontaneous incorporation of gold in palladium-based ternary nanoparticles makes durable electrocatalysts for oxygen reduction reaction

    PubMed Central

    Wang, Deli; Liu, Sufen; Wang, Jie; Lin, Ruoqian; Kawasaki, Masahiro; Rus, Eric; Silberstein, Katharine E.; Lowe, Michael A.; Lin, Feng; Nordlund, Dennis; Liu, Hongfang; Muller, David A.; Xin, Huolin L.; Abruña, Héctor D.

    2016-01-01

    Replacing platinum by a less precious metal such as palladium, is highly desirable for lowering the cost of fuel-cell electrocatalysts. However, the instability of palladium in the harsh environment of fuel-cell cathodes renders its commercial future bleak. Here we show that by incorporating trace amounts of gold in palladium-based ternary (Pd6CoCu) nanocatalysts, the durability of the catalysts improves markedly. Using aberration-corrected analytical transmission electron microscopy in conjunction with synchrotron X-ray absorption spectroscopy, we show that gold not only galvanically replaces cobalt and copper on the surface, but also penetrates through the Pd–Co–Cu lattice and distributes uniformly within the particles. The uniform incorporation of Au provides a stability boost to the entire host particle, from the surface to the interior. The spontaneous replacement method we have developed is scalable and commercially viable. This work may provide new insight for the large-scale production of non-platinum electrocatalysts for fuel-cell applications. PMID:27336795

  15. Spontaneous incorporation of gold in palladium-based ternary nanoparticles makes durable electrocatalysts for oxygen reduction reaction

    NASA Astrophysics Data System (ADS)

    Wang, Deli; Liu, Sufen; Wang, Jie; Lin, Ruoqian; Kawasaki, Masahiro; Rus, Eric; Silberstein, Katharine E.; Lowe, Michael A.; Lin, Feng; Nordlund, Dennis; Liu, Hongfang; Muller, David A.; Xin, Huolin L.; Abruña, Héctor D.

    2016-06-01

    Replacing platinum by a less precious metal such as palladium, is highly desirable for lowering the cost of fuel-cell electrocatalysts. However, the instability of palladium in the harsh environment of fuel-cell cathodes renders its commercial future bleak. Here we show that by incorporating trace amounts of gold in palladium-based ternary (Pd6CoCu) nanocatalysts, the durability of the catalysts improves markedly. Using aberration-corrected analytical transmission electron microscopy in conjunction with synchrotron X-ray absorption spectroscopy, we show that gold not only galvanically replaces cobalt and copper on the surface, but also penetrates through the Pd-Co-Cu lattice and distributes uniformly within the particles. The uniform incorporation of Au provides a stability boost to the entire host particle, from the surface to the interior. The spontaneous replacement method we have developed is scalable and commercially viable. This work may provide new insight for the large-scale production of non-platinum electrocatalysts for fuel-cell applications.

  16. Synthesis, characteristics and luminescent properties of a new Tb(III) ternary complex applied in near UV-based LED

    NASA Astrophysics Data System (ADS)

    Sun, Naiqun; Li, Liping; Yang, Yamin; Zhang, Aiqin; Jia, Husheng; Liu, Xuguang; Xu, Bingshe

    2015-11-01

    A novel Tb(III) ternary complex, Tb(p-BBA)3UA, was synthesized with 4-benzoylbenzoic acid (p-BBA) as primary ligand and undecylenic acid (UA) as reactive ligand. Tb(III) complex exhibits high thermal stability and wide and strong excitation bands from 310 nm to 400 nm when monitored at 543 nm, which matches well with the 365 nm UV chip. The complex displays Tb(III) characteristic peaks at 488, 543, 584 and 619 nm under the excitation of 365 nm UV-light. The intramolecular energy transfer process was also discussed. Meanwhile, the complex has longer fluorescence lifetime (1.317 ms) and higher quantum yield (44.8%). When used in LED with 365 nm UV chip (power efficiency is 17.3 lm/W), the complex still maintained its qualified luminescent performance. All the results indicate that Tb(p-BBA)3UA can be applied as a green component for fabrication of near UV-based white LED.

  17. Spontaneous incorporation of gold in palladium-based ternary nanoparticles makes durable electrocatalysts for oxygen reduction reaction

    DOE PAGESBeta

    Wang, Deli; Liu, Sufen; Wang, Jie; Lin, Ruoqian; Kawasaki, Masahiro; Rus, Eric; Silberstein, Katharine E.; Lowe, Michael A.; Lin, Feng; Nordlund, Dennis; et al

    2016-06-23

    Replacing platinum by a less precious metal such as palladium, is highly desirable for lowering the cost of fuel-cell electrocatalysts. However, the instability of palladium in the harsh environment of fuel-cell cathodes renders its commercial future bleak. Here we show that by incorporating trace amounts of gold in palladium-based ternary (Pd6CoCu) nanocatalysts, the durability of the catalysts improves markedly. Using aberration-corrected analytical transmission electron microscopy in conjunction with synchrotron X-ray absorption spectroscopy, we show that gold not only galvanically replaces cobalt and copper on the surface, but also penetrates through the Pd–Co–Cu lattice and distributes uniformly within the particles. Themore » uniform incorporation of Au provides a stability boost to the entire host particle, from the surface to the interior. The spontaneous replacement method we have developed is scalable and commercially viable. This work may provide new insight for the large-scale production of non-platinum electrocatalysts for fuel-cell applications.« less

  18. Elastic properties and electrostructural correlations in ternary scandium-based cubic inverse perovskites: A first-principles study

    NASA Astrophysics Data System (ADS)

    Mattesini, Maurizio; Magnuson, Martin; Tasnádi, Ferenc; Höglund, Carina; Abrikosov, Igor A.; Hultman, Lars

    2009-03-01

    We have performed ab initio calculations for the cubic inverse-perovskite Sc3EN (E=Al,Ga,In) systems to study their electronic band-structures and elastic properties. In this study, we used the accurate augmented plane wave plus local orbital method to find the equilibrium structural parameters and to compute the full elastic tensors. The obtained single-crystal elastic constants were used to quantify the stiffness of the Sc-based ternary nitrides and to appraise their mechanical stability. The site-projected density of states, Fermi surfaces, and the charge-density plots have also been used to analyze the chemical bonding between the Sc6N cluster and the surrounding metallic lattice of either Al, Ga, or In atoms. Our calculations show that Sc3GaN has the largest covalent Sc-N bonding-type character with the highest Young, shear, and bulk moduli. Compared with the other two isoelectronic systems, it also behaves as the most brittle material with a relatively large elastic anisotropy.

  19. Quinoline-based antimalarial hybrid compounds.

    PubMed

    Vandekerckhove, Stéphanie; D'hooghe, Matthias

    2015-08-15

    Quinoline-containing compounds, such as quinine and chloroquine, have a long-standing history as potent antimalarial agents. However, the increasing resistance of the Plasmodium parasite against these drugs and the lack of licensed malaria vaccines have forced chemists to develop synthetic strategies toward novel biologically active molecules. A strategy that has attracted considerable attention in current medicinal chemistry is based on the conjugation of two biologically active molecules into one hybrid compound. Since quinolines are considered to be privileged antimalarial building blocks, the synthesis of quinoline-containing antimalarial hybrids has been elaborated extensively in recent years. This review provides a literature overview of antimalarial hybrid molecules containing a quinoline core, covering publications between 2009 and 2014. PMID:25593097

  20. Mixed-valence compound-based biosensor.

    PubMed

    Lin, M S; Wu, Y C; Jan, B I

    1999-01-01

    A cobalt(II)hexacyanoferrate-based biosensor has been prepared simply by codeposition of an enzyme, together with the electrochemical formation of a cobalt (II)hexacyanoferrate compound electrochemically. The compound can be generated at a constant potential of -0.05 V (vs. Ag/AgCl). This compound possesses the catalytic property of reducing hydrogen peroxide to water at the operating potential of 0.0 V vs. Ag/AgCl. The mixed-valence compound-based biosensor possesses an unique interference-independent feature, which is important for biomedical application; this feature is attributed to the low overvoltage characteristic of cobalt (II)hexacyanoferrate. The electrochemical glucose biosensor responds to a series of glucose injections with linearity up to 5 mM (with correlation coefficient R = 0.9999) and the sensitivity of the linear portion is 733 nA/(cm2 x mM). The detection limit is 2 x 10(-6)M (S/N = 3). Both the potential-dependent electron transfer rate constant and the apparent Michaelis-Menten constant were studied in rotating disk experiments. The apparent Michaelis-Menten constant, Km' calculated from the slope of the "Lineweaver-Burke" type reciprocal plot is 28 mM. A fast-response characteristic is observed in the rotating disk experiment and the 95% response time is 14.5 sec. No response was observed from the addition of either 2 x 10(-4)M galactose, acetaminophen, ascorbic acid, uric acid, cysteine, tyrosine, dopamine, or 1,4-dihydroxyquinone in the absence and/or in the presence of 5 x 10(-4)M glucose. PMID:10099513

  1. Efficient ternary organic photovoltaics incorporating a graphene-based porphyrin molecule as a universal electron cascade material

    NASA Astrophysics Data System (ADS)

    Stylianakis, M. M.; Konios, D.; Kakavelakis, G.; Charalambidis, G.; Stratakis, E.; Coutsolelos, A. G.; Kymakis, E.; Anastasiadis, S. H.

    2015-10-01

    A graphene-based porphyrin molecule (GO-TPP) was synthesized by covalent linkage of graphene oxide (GO) with 5-(4-aminophenyl)-10,15,20-triphenyl porphyrin (TPP-NH2). The yielded graphene-based material is a donor-acceptor (D-A) molecule, exhibiting strong intermolecular interactions between the GO core (A) and the covalently anchored porphyrin molecule (D). To demonstrate the universal role of GO-TPP as an electron cascade material, ternary blend organic photovoltaics based on [6,6]-phenyl-C71-butyric-acid-methyl-ester (PC71BM) as an electron acceptor material and two different polymer donor materials, poly[N-9'-hepta-decanyl-2,7-carbazole-alt-5,5-(40,70-di-2-thienyl-20,10,30-benzothiadiazole)] (PCDTBT) and the highly efficient poly({4,8-bis[(2-ethylhexyl)oxy]benzo[1,2-b:4,5-b']dithiophene-2,6-diyl}{3-fluoro-2-[(2-ethylhexyl)carbonyl]thieno[3,4-b]thiophenediyl}) (PTB7), were fabricated. The addition of GO-TPP into the active layer implies continuous percolation paths between the D-A interfaces, enhancing charge transport, reducing exciton recombination and thus improving the photovoltaic performance of the device. A simultaneous increase of short circuit current density (Jsc), open-circuit voltage (Voc) and fill factor (FF), compared to the PTB7:PC71BM reference cell, led to an improved power conversion efficiency (PCE) of 8.81% for the PTB7:GO-TPP:PC71BM-based device, owing mainly to the more efficient energy level offset between the active layer components.A graphene-based porphyrin molecule (GO-TPP) was synthesized by covalent linkage of graphene oxide (GO) with 5-(4-aminophenyl)-10,15,20-triphenyl porphyrin (TPP-NH2). The yielded graphene-based material is a donor-acceptor (D-A) molecule, exhibiting strong intermolecular interactions between the GO core (A) and the covalently anchored porphyrin molecule (D). To demonstrate the universal role of GO-TPP as an electron cascade material, ternary blend organic photovoltaics based on [6,6]-phenyl-C71-butyric

  2. Efficient ternary organic photovoltaics incorporating a graphene-based porphyrin molecule as a universal electron cascade material.

    PubMed

    Stylianakis, M M; Konios, D; Kakavelakis, G; Charalambidis, G; Stratakis, E; Coutsolelos, A G; Kymakis, E; Anastasiadis, S H

    2015-11-14

    A graphene-based porphyrin molecule (GO-TPP) was synthesized by covalent linkage of graphene oxide (GO) with 5-(4-aminophenyl)-10,15,20-triphenyl porphyrin (TPP-NH2). The yielded graphene-based material is a donor-acceptor (D-A) molecule, exhibiting strong intermolecular interactions between the GO core (A) and the covalently anchored porphyrin molecule (D). To demonstrate the universal role of GO-TPP as an electron cascade material, ternary blend organic photovoltaics based on [6,6]-phenyl-C71-butyric-acid-methyl-ester (PC71BM) as an electron acceptor material and two different polymer donor materials, poly[N-9'-hepta-decanyl-2,7-carbazole-alt-5,5-(40,70-di-2-thienyl-20,10,30-benzothiadiazole)] (PCDTBT) and the highly efficient poly({4,8-bis[(2-ethylhexyl)oxy]benzo[1,2-b:4,5-b']dithiophene-2,6-diyl}{3-fluoro-2-[(2-ethylhexyl)carbonyl]thieno[3,4-b]thiophenediyl}) (PTB7), were fabricated. The addition of GO-TPP into the active layer implies continuous percolation paths between the D-A interfaces, enhancing charge transport, reducing exciton recombination and thus improving the photovoltaic performance of the device. A simultaneous increase of short circuit current density (Jsc), open-circuit voltage (Voc) and fill factor (FF), compared to the PTB7:PC71BM reference cell, led to an improved power conversion efficiency (PCE) of 8.81% for the PTB7:GO-TPP:PC71BM-based device, owing mainly to the more efficient energy level offset between the active layer components.

  3. Influence of the active layer nanomorphology on device performance for ternary PbS x Se1-x quantum dots based solution-processed infrared photodetector

    NASA Astrophysics Data System (ADS)

    Song, Taojian; Cheng, Haijuan; Fu, Chunjie; He, Bo; Li, Weile; Xu, Junfeng; Tang, Yi; Yang, Shengyi; Zou, Bingsuo

    2016-04-01

    In this paper, the influence of the active layer nanomorphology on device performance for ternary PbS x Se1-x quantum dot-based solution-processed infrared photodetector is presented. Firstly, ternary PbS x Se1-x quantum dots (QDs) in various chemical composition were synthesized and the bandgap of the ternary PbS x Se1-x QDs can be controlled by the component ratio of S/(S + Se), and then field-effect transistor (FET) based photodetectors Au/PbS0.4Se0.6:P3HT/PMMA/Al, in which ternary PbS0.4Se0.6 QDs doped with poly(3-hexylthiophene) (P3HT) act as the active layer and poly(methyl methacrylate) (PMMA) as the dielectric layer, were presented. By changing the weight ratio of P3HT to PbS0.4Se0.6 QDs (K = MP3HT:MQDs) in dichlorobenzene solution, we found that the device with K = 2:1 shows optimal electrical property in dark; however, the device with K = 1:2 demonstrated optimal performance under illumination, showing a maximum responsivity and specific detectivity of 55.98 mA W-1 and 1.02 × 1010 Jones, respectively, at low V DS = -10 V and V G = 3 V under 980 nm laser with an illumination intensity of 0.1 mW cm-2. By measuring the atomic force microscopy phase images of PbS0.4Se0.6:P3HT films in different weight ratio K, our experimental data show that the active layer nanomorphology has a great influence on the device performance. Also, it provides an easy way to fabricate high performance solution-processed infrared photodetector.

  4. Influence of the active layer nanomorphology on device performance for ternary PbS(x)Se(1-x) quantum dots based solution-processed infrared photodetector.

    PubMed

    Song, Taojian; Cheng, Haijuan; Fu, Chunjie; He, Bo; Li, Weile; Xu, Junfeng; Tang, Yi; Yang, Shengyi; Zou, Bingsuo

    2016-04-22

    In this paper, the influence of the active layer nanomorphology on device performance for ternary PbS(x)Se(1-x) quantum dot-based solution-processed infrared photodetector is presented. Firstly, ternary PbS(x)Se(1-x) quantum dots (QDs) in various chemical composition were synthesized and the bandgap of the ternary PbS(x)Se(1-x) QDs can be controlled by the component ratio of S/(S + Se), and then field-effect transistor (FET) based photodetectors Au/PbS0.4Se0.6:P3HT/PMMA/Al, in which ternary PbS0.4Se0.6 QDs doped with poly(3-hexylthiophene) (P3HT) act as the active layer and poly(methyl methacrylate) (PMMA) as the dielectric layer, were presented. By changing the weight ratio of P3HT to PbS0.4Se0.6 QDs (K = M(P3HT):M(QDs)) in dichlorobenzene solution, we found that the device with K = 2:1 shows optimal electrical property in dark; however, the device with K = 1:2 demonstrated optimal performance under illumination, showing a maximum responsivity and specific detectivity of 55.98 mA W(-1) and 1.02 × 10(10) Jones, respectively, at low V(DS) = -10 V and V(G) = 3 V under 980 nm laser with an illumination intensity of 0.1 mW cm(-2). By measuring the atomic force microscopy phase images of PbS0.4Se0.6:P3HT films in different weight ratio K, our experimental data show that the active layer nanomorphology has a great influence on the device performance. Also, it provides an easy way to fabricate high performance solution-processed infrared photodetector. PMID:26963474

  5. Influence of the active layer nanomorphology on device performance for ternary PbS(x)Se(1-x) quantum dots based solution-processed infrared photodetector.

    PubMed

    Song, Taojian; Cheng, Haijuan; Fu, Chunjie; He, Bo; Li, Weile; Xu, Junfeng; Tang, Yi; Yang, Shengyi; Zou, Bingsuo

    2016-04-22

    In this paper, the influence of the active layer nanomorphology on device performance for ternary PbS(x)Se(1-x) quantum dot-based solution-processed infrared photodetector is presented. Firstly, ternary PbS(x)Se(1-x) quantum dots (QDs) in various chemical composition were synthesized and the bandgap of the ternary PbS(x)Se(1-x) QDs can be controlled by the component ratio of S/(S + Se), and then field-effect transistor (FET) based photodetectors Au/PbS0.4Se0.6:P3HT/PMMA/Al, in which ternary PbS0.4Se0.6 QDs doped with poly(3-hexylthiophene) (P3HT) act as the active layer and poly(methyl methacrylate) (PMMA) as the dielectric layer, were presented. By changing the weight ratio of P3HT to PbS0.4Se0.6 QDs (K = M(P3HT):M(QDs)) in dichlorobenzene solution, we found that the device with K = 2:1 shows optimal electrical property in dark; however, the device with K = 1:2 demonstrated optimal performance under illumination, showing a maximum responsivity and specific detectivity of 55.98 mA W(-1) and 1.02 × 10(10) Jones, respectively, at low V(DS) = -10 V and V(G) = 3 V under 980 nm laser with an illumination intensity of 0.1 mW cm(-2). By measuring the atomic force microscopy phase images of PbS0.4Se0.6:P3HT films in different weight ratio K, our experimental data show that the active layer nanomorphology has a great influence on the device performance. Also, it provides an easy way to fabricate high performance solution-processed infrared photodetector.

  6. A Hydrogen-Deuterium Exchange Study on Nickel-based Binary-Ternary Amorphous and Crystalline Membranes

    NASA Astrophysics Data System (ADS)

    Adibhatla, Anasuya

    Hydrogen is a major role player in current global sustainable energy scenario. Research around the world is carried out to harness hydrogen from all possible sources. One of these sources is water gas shift reaction after the coal gasification process. Sustainable infrastructure can be viable in countries like USA and Australia, making this process viable. Various methods are used to harness this hydrogen from the water gas. One of these methods is the use of inorganic membranes based on Pd, Ag, Ni, Zr and other transition metals. Pd addition to the membranes makes the membranes more expensive for commercial use. Various bulk properties like hydrogen permeation and absorption are studied on Pd and Pd-based alloys. Alternate alloys based on Ni, V, Ta etc are being studied to substitute the use of Pd making this technology more cost efficient. A current balance in research in this area is fund to exist by coating the non-precious metal membranes with Pd to improve the surface interaction with hydrogen. The nature of membranes used for hydrogen separation is important aspect for the overall performance. Crystalline materials provide better bulk properties, however, are not durable under high temperature and hydrogen pressure. In this research, non-Pd coated Ni-based amorphous membranes were made by melt spin technique, which have been studied for their surface properties. Gas phase H2-D2 exchange reaction has been carried out on the membrane surface. This provides a measure of catalytic activity of the above mentioned membranes. More studies included the crystallographic phase change determination, bulk hydrogen solubility measurements, surface conduction measurements and surface morphological studies. During this research, it has been observed that crystalline materials provide more surface activity for hydrogen than their amorphous counterparts. Ni64Zr36 alloy has been shown to exhibit similar kinetic rates as metallic Ni. Also, microkinetic analysis was performed

  7. Binary and ternary NiTi-based shape memory films deposited by simultaneous sputter deposition from elemental targets

    SciTech Connect

    Sanjabi, S.; Cao, Y.Z.; Sadrnezhaad, S.K.; Barber, Z.H.

    2005-09-15

    The most challenging requirement for depositing NiTi-based shape memory thin films is the control of film composition because a small deviation can strongly shift the transformation temperatures. This article presents a technique to control film composition via adjustment of the power supplied to the targets during simultaneous sputter deposition from separate Ni, Ti, and X (e.g., Hf) targets. After optimization of sputter parameters such as working gas pressure, target-substrate distance, and target power ratio, binary Ni{sub 100-x}Ti{sub x} thin films were fabricated and characterized by energy dispersive x-ray spectroscopy in a scanning electron microscope (to measure the film composition and uniformity), in situ x-ray diffraction (to identify the phase structures), and differential scanning calorimetry (to indicate the transformation and crystallization temperatures). To explore the possibility of depositing ternary shape memory NiTi-based thin films with a high temperature transformation >100 deg. C, a Hf target was added to the NiTi deposition system. Annealing was carried out in a high vacuum furnace slightly above the films' crystallization temperatures (500 and 550 deg. C for NiTi and NiTiHf films, respectively). Differential scanning calorimetry (DSC) results of free-standing films illustrated the dependence of transformation temperatures on film composition: Ap and Mp (referring to the austenitic and martensitic peaks in the DSC curve) were above room temperature in near equiatomic NiTi and Ti-rich films, but below it in Ni-rich films. In NiTiHf films, the transformation temperatures were a function of Hf content, reaching as high as 414 deg. C (Ap) at a Hf content of 24.4 at. %. Atomic force microscopy revealed nanostructure surface morphology of both NiTi and NiTiHf films. Detailed characterization showed that the film properties were comparable with those of NiTi and NiTiHf bulk alloys.

  8. A novel method based on selective laser sintering for preparing high-performance carbon fibres/polyamide12/epoxy ternary composites.

    PubMed

    Zhu, Wei; Yan, Chunze; Shi, Yunsong; Wen, Shifeng; Liu, Jie; Wei, Qingsong; Shi, Yusheng

    2016-09-21

    A novel method based on selective laser sintering (SLS) process is proposed for the first time to prepare complex and high-performance carbon fibres/polyamide12/epoxy (CF/PA12/EP) ternary composites. The procedures are briefly described as follows: prepare polyamide12 (PA12) coated carbon fibre (CF) composite powder; build porous green parts by SLS; infiltrate the green parts with high-performance thermosetting epoxy (EP) resin; and finally cure the resin at high temperature. The obtained composites are a ternary composite system consisting of the matrix of novolac EP resin, the reinforcement of CFs and the transition thin layer of PA12 with a thickness of 595 nm. The SEM images and micro-CT analysis prove that the ternary system is a three-dimensional co-continuous structure and the reinforcement of CFs are well dispersed in the matrix of EP with the volume fraction of 31%. Mechanical tests show that the composites fabricated by this method yield an ultimate tensile strength of 101.03 MPa and a flexural strength of 153.43 MPa, which are higher than those of most of the previously reported SLS materials. Therefore, the process proposed in this paper shows great potential for manufacturing complex, lightweight and high-performance CF reinforced composite components in aerospace, automotive industries and other areas.

  9. A novel method based on selective laser sintering for preparing high-performance carbon fibres/polyamide12/epoxy ternary composites

    PubMed Central

    Zhu, Wei; Yan, Chunze; Shi, Yunsong; Wen, Shifeng; Liu, Jie; Wei, Qingsong; Shi, Yusheng

    2016-01-01

    A novel method based on selective laser sintering (SLS) process is proposed for the first time to prepare complex and high-performance carbon fibres/polyamide12/epoxy (CF/PA12/EP) ternary composites. The procedures are briefly described as follows: prepare polyamide12 (PA12) coated carbon fibre (CF) composite powder; build porous green parts by SLS; infiltrate the green parts with high-performance thermosetting epoxy (EP) resin; and finally cure the resin at high temperature. The obtained composites are a ternary composite system consisting of the matrix of novolac EP resin, the reinforcement of CFs and the transition thin layer of PA12 with a thickness of 595 nm. The SEM images and micro-CT analysis prove that the ternary system is a three-dimensional co-continuous structure and the reinforcement of CFs are well dispersed in the matrix of EP with the volume fraction of 31%. Mechanical tests show that the composites fabricated by this method yield an ultimate tensile strength of 101.03 MPa and a flexural strength of 153.43 MPa, which are higher than those of most of the previously reported SLS materials. Therefore, the process proposed in this paper shows great potential for manufacturing complex, lightweight and high-performance CF reinforced composite components in aerospace, automotive industries and other areas. PMID:27650254

  10. A novel method based on selective laser sintering for preparing high-performance carbon fibres/polyamide12/epoxy ternary composites.

    PubMed

    Zhu, Wei; Yan, Chunze; Shi, Yunsong; Wen, Shifeng; Liu, Jie; Wei, Qingsong; Shi, Yusheng

    2016-01-01

    A novel method based on selective laser sintering (SLS) process is proposed for the first time to prepare complex and high-performance carbon fibres/polyamide12/epoxy (CF/PA12/EP) ternary composites. The procedures are briefly described as follows: prepare polyamide12 (PA12) coated carbon fibre (CF) composite powder; build porous green parts by SLS; infiltrate the green parts with high-performance thermosetting epoxy (EP) resin; and finally cure the resin at high temperature. The obtained composites are a ternary composite system consisting of the matrix of novolac EP resin, the reinforcement of CFs and the transition thin layer of PA12 with a thickness of 595 nm. The SEM images and micro-CT analysis prove that the ternary system is a three-dimensional co-continuous structure and the reinforcement of CFs are well dispersed in the matrix of EP with the volume fraction of 31%. Mechanical tests show that the composites fabricated by this method yield an ultimate tensile strength of 101.03 MPa and a flexural strength of 153.43 MPa, which are higher than those of most of the previously reported SLS materials. Therefore, the process proposed in this paper shows great potential for manufacturing complex, lightweight and high-performance CF reinforced composite components in aerospace, automotive industries and other areas. PMID:27650254

  11. A novel method based on selective laser sintering for preparing high-performance carbon fibres/polyamide12/epoxy ternary composites

    NASA Astrophysics Data System (ADS)

    Zhu, Wei; Yan, Chunze; Shi, Yunsong; Wen, Shifeng; Liu, Jie; Wei, Qingsong; Shi, Yusheng

    2016-09-01

    A novel method based on selective laser sintering (SLS) process is proposed for the first time to prepare complex and high-performance carbon fibres/polyamide12/epoxy (CF/PA12/EP) ternary composites. The procedures are briefly described as follows: prepare polyamide12 (PA12) coated carbon fibre (CF) composite powder; build porous green parts by SLS; infiltrate the green parts with high-performance thermosetting epoxy (EP) resin; and finally cure the resin at high temperature. The obtained composites are a ternary composite system consisting of the matrix of novolac EP resin, the reinforcement of CFs and the transition thin layer of PA12 with a thickness of 595 nm. The SEM images and micro-CT analysis prove that the ternary system is a three-dimensional co-continuous structure and the reinforcement of CFs are well dispersed in the matrix of EP with the volume fraction of 31%. Mechanical tests show that the composites fabricated by this method yield an ultimate tensile strength of 101.03 MPa and a flexural strength of 153.43 MPa, which are higher than those of most of the previously reported SLS materials. Therefore, the process proposed in this paper shows great potential for manufacturing complex, lightweight and high-performance CF reinforced composite components in aerospace, automotive industries and other areas.

  12. All-optical symmetric ternary logic gate

    NASA Astrophysics Data System (ADS)

    Chattopadhyay, Tanay

    2010-09-01

    Symmetric ternary number (radix=3) has three logical states (1¯, 0, 1). It is very much useful in carry free arithmetical operation. Beside this, the logical operation using this type of number system is also effective in high speed computation and communication in multi-valued logic. In this literature all-optical circuits for three basic symmetrical ternary logical operations (inversion, MIN and MAX) are proposed and described. Numerical simulation verifies the theoretical model. In this present scheme the different ternary logical states are represented by different polarized state of light. Terahertz optical asymmetric demultiplexer (TOAD) based interferometric switch has been used categorically in this manuscript.

  13. Ternary DNA chip based on a novel thymine spacer group chemistry.

    PubMed

    Yang, Yanli; Yildiz, Umit Hakan; Peh, Jaime; Liedberg, Bo

    2015-01-01

    A novel thymine-based surface chemistry suitable for label-free electrochemical DNA detection is described. It involves a simple two-step sequential process: immobilization of 9-mer thymine-terminated probe DNAs followed by backfilling with 9-mer thymine-based spacers (T9). As compared to commonly used organic spacer groups like 2-mercaptoethanol, 3-mercapto-1-propanol and 6-mercapto-1-hexanol, the 9-mer thymine-based spacers offer a 10-fold improvement in discriminating between complementary and non-complementary target hybridization, which is due mainly to facilitated transport of the redox probes through the probe-DNA/T9 layers. Electrochemical measurements, complemented with Surface Plasmon Resonance (SPR) and Quartz Crystal Microbalance (QCM-D) binding analyses, reveal that optimum selectivity between complementary and non-complementary hybridization is obtained for a sensing surface prepared using probe-DNA and backfiller T9 at equimolar concentration (1:1). At this particular ratio, the probe-DNAs are preferentially oriented and easily accessible to yield a sensing surface with favorable hybridization and electron transfer characteristics. Our findings suggest that oligonucleotide-based spacer groups offer an attractive alternative to short organic thiol spacers in the design of future DNA biochips. PMID:25465760

  14. Zirconia-based luminescent organic-inorganic hybrid materials with ternary europium (III) complexes bonded

    NASA Astrophysics Data System (ADS)

    Yang, Jing; Li, Zhiqiang; Xu, Yang; Wang, Yige

    2016-05-01

    In this work, a novel red-emitting organic-inorganic hybrid material with europium (III) lanthanide β-diketonate complexes linked to a zirconia was reported, which was realized by adduct formation with zirconia-tethered terpyridine moieties. Luminescence enhancement of the hybrid material has been observed compared with pure Eu(tta)3·2H2O. Transparent and strongly luminescent thin films based on PMMA were also prepared at room temperature, which are highly luminescent under UV-light irradiation and possess a promising prospect in the area of optics.

  15. Neutronics Evaluation of Lithium-Based Ternary Alloys in IFE Blankets

    SciTech Connect

    Jolodosky, A.; Fratoni, M.

    2014-11-20

    Pre-conceptual fusion blanket designs require research and development to reflect important proposed changes in the design of essential systems, and the new challenges they impose on related fuel cycle systems. One attractive feature of using liquid lithium as the breeder and coolant is that it has very high tritium solubility and results in very low levels of tritium permeation throughout the facility infrastructure. However, lithium metal vigorously reacts with air and water and presents plant safety concerns. If the chemical reactivity of lithium could be overcome, the result would have a profound impact on fusion energy and associated safety basis. The overriding goal of this project is to develop a lithium-based alloy that maintains beneficial properties of lithium (e.g. high tritium breeding and solubility) while reducing overall flammability concerns. To minimize the number of alloy combinations that must be explored, only those alloys that meet certain nuclear performance metrics will be considered for subsequent thermodynamic study. The specific scope of this study is to evaluate the neutronics performance of lithium-based alloys in the blanket of an inertial confinement fusion (ICF) engine. The results of this study will inform the development of lithium alloys that would guarantee acceptable neutronics performance while mitigating the chemical reactivity issues of pure lithium.

  16. Cerium-based binary and ternary oxides in the transesterification of dimethylcarbonate with phenol.

    PubMed

    Dibenedetto, Angela; Angelini, Antonella; di Bitonto, Luigi; De Giglio, Elvira; Cometa, Stefania; Aresta, Michele

    2014-04-01

    Diphenyl carbonate (DPC) plays a key role in phosgene-free carbonylation processes. It can be produced by transesterification of dimethyl carbonate (DMC) with phenol in the presence of catalysts. Methyl phenyl carbonate (MPC) is first produced that is then converted into DPC by either disproportionation or further transesterification with phenol. Cerium-based bimetallic oxides (with the heterometal being niobium, iron, palladium, or aluminum) are used as catalysts in the transesterification of DMC to synthesize MPC. The catalytic activity is affected by the type and concentration of the heterometal. XPS, IR and elementary analyses are employed to characterize the new catalysts. Differently from pure oxides, the mixed oxides produce a significant increase of the conversion and selectivity towards MPC. PMID:24616260

  17. Anti-mackay polyicosahedral clusters in La-Ni-Mg ternary compounds: synthesis and crystal structure of the La(43)Ni(17)Mg(5) new intermetallic phase.

    PubMed

    Solokha, Pavlo; De Negri, Serena; Pavlyuk, Volodymyr; Saccone, Adriana

    2009-12-21

    The crystal structure of the complex La(43)Ni(17)Mg(5) ternary phase was solved and refined from X-ray single crystal diffraction data. It is characterized by a very large unit cell and represents a new structure type: La(43)Ni(17)Mg(5) - orthorhombic, Cmcm, oS260, a = 10.1895(3), b = 17.6044(14), c = 42.170(3) A, Z = 4, wR1 = 0.0598, wR2 = 0.0897, 4157 F(2) values, 176 variables. The crystal structures of the La-rich La-Ni-Mg intermetallic phases La(4)NiMg, La(23)Ni(7)Mg(4), and La(43)Ni(17)Mg(5) have been comparatively analyzed. The constitutive fragments of these structures are binary polyicosahedral core-shell clusters of Mg(4)La(22) and Mg(5)La(24) compositions together with binary polytetrahedral clusters of nickel and lanthanum atoms. The structures of the Mg-La clusters are described in detail as a unique feature of the analyzed intermetallic phases; the dodecahedral Voronoi polyhedra are proposed as a useful tool to characterize polyicosahedral clusters. The arrangements of the building units in the studied phases show some regularities; particularly the i(4)3, i(5)3 and L-i(4) units, made up of polyicosahedral clusters and analogous to the Kreiner i(3) and L units, are proposed as structural blocks.

  18. Ternary rare earth-lanthanide sulfides

    DOEpatents

    Takeshita, Takuo; Gschneidner, Jr., Karl A.; Beaudry, Bernard J.

    1987-01-06

    A new ternary rare earth sulfur compound having the formula: La.sub.3-x M.sub.x S.sub.4 where M is a rare earth element selected from the group europium, samarium and ytterbium and x=0.15 to 0.8. The compound has good high-temperature thermoelectric properties and exhibits long-term structural stability up to 1000.degree. C.

  19. Emission profile of 18 carbonyl compounds, CO, CO 2, and NO x emitted by a diesel engine fuelled with diesel and ternary blends containing diesel, ethanol and biodiesel or vegetable oils

    NASA Astrophysics Data System (ADS)

    Guarieiro, Lílian Lefol Nani; de Souza, Amanda Figueiredo; Torres, Ednildo Andrade; de Andrade, Jailson B.

    , butanone, benzaldehyde, isovaleraldehyde, valeraldehyde, o-toluenaldehyde, m-toluenaldehyde, p-toluenaldehyde, hexaldehyde, octaldehyde, 2,5-dimethylbenzaldehyde, and decaldehyde. Among them, formaldehyde, acetaldehyde, acetone, and propionaldehyde showed the highest emission concentrations. When ternary blend contains vegetable oil, there is a strong tendency to increase the emissions of the high weight CC and decrease the emissions of the low weight CC. The highest concentration of acrolein was observed when the fuel contains diesel, ethanol and biodiesel. With the exception of NO x, the use of ternary blended fuels resulted on the increase in the emission rates of the studied compounds.

  20. Novel amine-based presursor compounds and composite membranes thereof

    DOEpatents

    Lee, Eric K. L.; Tuttle, Mark E.

    1989-01-01

    Novel amine-based precursor compounds comprising the condensation products of dialkylenetriamine and alpha, beta-unsaturated acid halides are disclosed, as well as composite membranes containing such compounds, the membranes being useful in RO-type processes for desalination and the removal of low molecular weight organic compounds such as phenols and carboxylic acids.

  1. Spectral characterization of novel ternary zinc(II) complexes containing 1,10-phenanthroline and Schiff bases derived from amino acids and salicylaldehyde-5-sulfonates

    NASA Astrophysics Data System (ADS)

    Boghaei, Davar M.; Gharagozlou, Mehrnaz

    2007-07-01

    A series of new ternary zinc(II) complexes [Zn(L 1-10)(phen)], where phen is 1,10-phenanthroline and H 2L 1-10 = tridentate Schiff base ligands derived from the condensation of amino acids (glycine, L-phenylalanine, L-valine, L-alanine, and L-leucine) and salicylaldehyde-5-sulfonates (sodium salicylaldehyde-5-sulfonate and sodium 3-methoxy-salicylaldehyde-5-sulfonate), have been synthesized. The complexes were characterized by elemental analysis, IR, UV-vis, 1H NMR, and 13C NMR spectra. The IR spectra of the complexes showed large differences between νas(COO) and νs(COO), Δ ν ( νas(COO) - νs(COO)) of 191-225 cm -1, indicating a monodentate coordination of the carboxylate group. Spectral data showed that in these ternary complexes the zinc atom is coordinated with the Schiff base ligand acts as a tridentate ONO moiety, coordinating to the metal through its phenolic oxygen, imine nitrogen, and carboxyl oxygen, and also with the neutral planar chelating ligand, 1,10-phenanthroline, coordinating through nitrogens.

  2. The distribution alloying elements in alnico 8 and 9 magnets: Site preference of ternary Ti, Fe, Co, and Ni additions in DO3 Fe3Al, Co3Al, and Ni3Al based intermetallic phases

    DOE PAGESBeta

    Samolyuk, G. D.; Újfalussy, B.; Stocks, G. M.

    2014-11-07

    Recently, interest in alnico magnetic alloys has been rekindled due to their potential to substitute for rare-earth based permanent magnets provided modest improvements in their coercivity can be achieved without loss of saturation magnetization. Recent experimental studies have indicated that atomic and magnetic structure of the two phases (one AlNi-based, the other FeCo-based) that comprise these spinodally decomposed alloy is not as simple as previously thought. A key issue that arises is the distribution of Fe, Co and Ti within the AlNi-based matrix phase. In our paper we report the results of first-principles calculations of the site preference of ternarymore » alloying additions in DO3 Fe3Al, Co3Al and Ni3Al alloys, as models for the aluminide phase. For compound compositions that are Al rich, which corresponds to experimental situation, Ti and Fe are found to occupy the sites, while Co and Ni prefer the sites of the DO3 lattice. Finally, an important finding is that the magnetic moments of transition metals in Fe3Al and Co3Al are ordered ferromagnetically, whereas the Ni3Al were found to be nonmagnetic unless the Fe or Co are added as a ternary element.« less

  3. Binary and Ternary Catalytic Systems for Olefin Metathesis Based on MoCl5/SiO2

    NASA Astrophysics Data System (ADS)

    Bykov, Victor I.; Belyaev, Boris A.; Butenko, Tamara A.; Finkelshtein, Eugene Sh.

    Kinetics of α-olefin metathesis in the presence of binary (MoCl5/ SiO2-Me4Sn) and ternary catalytic systems (MoCl5/SiO2-Me4Sn-ECl4, E = Si or Ge) was studied. Specifically, kinetics and reactivity of 1-decene, 1-octene, and 1-hexene in the metathesis reaction at 27°C and 50°C in the presence of MoCl5/ SiO2-SnMe4 were examined and evaluated in detail. It was shown that experimental data comply well with the simple kinetic equation for the rate of formation of symmetrical olefins with allowance for the reverse reaction and catalyst deactivation: r = left( {k_1 \\cdot c_α - k_{ - 1} \\cdot c_s } right) \\cdot e^{ - k_d \\cdot tilde n_{tot} } . The coefficients for this equation were determined, and it was shown that these α-olefins had practically the same reactivity. It was found that reactivation in the course of metathesis took place due to the addition of a third component (silicon tetrachloride or germanium tetrachloride in combination with tetramethyltin) to a partially deactivated catalyst. The number of active centers was determined (5-6% of the amount of Mo) and the mechanisms of formation, deactivation, and reactivation were proposed for the binary and ternary catalytic systems. The role of individual components of the catalytic systems was revealed.

  4. A mediator-free glucose biosensor based on glucose oxidase/chitosan/α-zirconium phosphate ternary biocomposite.

    PubMed

    Liu, Li-Min; Wen, Jiwu; Liu, Lijun; He, Deyong; Kuang, Ren-yun; Shi, Taqing

    2014-01-15

    A novel glucose oxidase/chitosan/α-zirconium phosphate (GOD/chitosan/α-ZrP) ternary biocomposite was prepared by co-intercalating glucose oxidase (GOD) and chitosan into the interlayers of α-zirconium phosphate (α-ZrP) via a delamination-reassembly procedure. The results of X-ray diffraction, infrared spectroscopy, circular dichroism, and ultraviolet spectrum characterizations indicated not only the layered and hybrid structure of the GOD/chitosan/α-ZrP ternary biocomposite but also the recovered activity of the intercalated GOD improved by the co-intercalated chitosan. By depositing the GOD/chitosan/α-ZrP biocomposite film onto a glassy carbon electrode, the direct electrochemistry of the intercalated GOD was achieved with a fast electron transfer rate constant, k(s), of 7.48±3.52 s(-1). Moreover, this GOD/chitosan/α-ZrP biocomposite modified electrode exhibited a sensitive response to glucose in the linear range of 0.25-8.0 mM (R=0.9994, n=14), with a determination limit of 0.076 mM.

  5. New Chemometrics Mode Based on Adjacent Data Points’ Differences for the Simultaneous Determination of Clopidogrel, Atorvastatin, and Aspirin in their Combined Ternary Drug Formulation

    PubMed Central

    Nejem, R’afat Mahmoud; Issa, Mahmoud Mohamed; Shanab, Alaa Abu; Stefan-Van Staden, Raluca-Ioana; Aboul-Enein, Hassan Y.

    2014-01-01

    Abstract A new method is proposed for the analysis of a ternary mixture composed of clopidogrel, atorvastatin, and aspirin without prior separation steps. The method combines the advantages of the mean centering of ratio spectra and derivative spectrophotometric methods. It is based on using the difference between adjacent data points in the absorbance spectra. The principal advantage of this method is the use of absorbance data, and not derivative data; hence the signal-to-noise ratio is not diminished. The mathematical explanation of the procedure is illustrated. Beer’s law was valid in the concentration range 0.3–35 μg.mL-1 for CLOP, 0.5–30 μg.mL-1 for ATOR, and 1–40 μg.mL-1 for ASP. Mean recoveries were obtained as 100.2, 100.1, and 100.2% for CLOP, ATOR, and ASP, respectively, in the prepared synthetic mixtures. The method has been successfully applied to the simultaneous determination of ternary mixtures of aspirin, clopidogrel bisulphate, and atorvastatin calcium. The analytical characteristics of the method were calculated. The results showed that the new method is simple, rapid, accurate, and precise. PMID:25853071

  6. Evaluation of Static Thermophysical Properties of the Ternary Molten Salt System Li, Na and Be/F Based on the Modified Peng-Robinson Equation

    NASA Astrophysics Data System (ADS)

    Zhang, Dalin; Qiu, Suizheng; Su, Guanghui; Jia, Dounan

    The static thermophysical properties of the molten salt system like LiF-NaF-BeF2 influence the design and construction of the fuel salt and coolant in the Molten Salt Reactor for the new generation. In this paper, the equation of state of the ternary system 0.15LiF-0.58NaF-0.27BeF2, over the temperature range from 873.15K to 1073.15K at one atmosphere pressure, is described by using modified Peng-Robinson equation. The density of the ternary system is evaluated by this equation directly, and compared with the experimental data. Base on the equation of state, the other static thermophysical properties such as the enthalpy, entropy and heat capacity at constant pressure are evaluated by the fugacity coefficient and residual function methods respectively. The density calculated by Peng-Robinson equation is in highly agreement with the experimental data, and the enthalpy, entropy and heat capacity evaluated by such two different methods are consistent with each other. It could be concluded that the modified Peng-Robinson equation could be applicable to estimate the density of the molten salt system, and the Peng-Robinson equation is recommended to be as the fundamental to evaluate the enthalpy, entropy and heat capacity of the molten salt system.

  7. Photovoltaic cells based on ternary P3HT:PCBM:polymethine dye active layer transparent in the visible range of light

    NASA Astrophysics Data System (ADS)

    Bliznyuk, Valery N.; Gasiorowski, Jacek; Ishchenko, Alexander A.; Bulavko, Gennadiy V.; Rahaman, Mahfujur; Hingerl, Kurt; Zahn, Dietrich R. T.; Sariciftci, Niyazi S.

    2016-12-01

    Optical and photovoltaic properties were studied for ternary photovoltaic cells containing a traditional donor-acceptor bulk-heterojunction (BHJ) active layer modified with polymethine dye molecules in a broad range of compositions and wavelengths. An effect of composition induced optical transparency, due to the strong modification of the density of states, was observed for symmetrical compositions with approximately equal amount of components. Based on our spectroscopic ellipsometry and atomic force microscopy (AFM) studies we can suggest that the variation of the refractive index, which is significantly reduced in the visible range for ternary systems, is involved in the physical mechanism of the phenomenon. Despite of an addition of the IR absorbing component (which allows broadening of the absorption band to up to 800 nm) no improvement in the power conversion efficiency (PCE) is observed in comparison to the binary BHJ system (P3HT:PCBM). Nevertheless, we believe that further advance of the efficiency will be possible if the energy levels will be chemically designed to avoid formation of charge traps at the BHJ interface during light excitation. Such fine adjustment of the system should become possible with a proper choice of polymer:dye composition due to a high versatility of the polymethine dyes demonstrated in previous studies.

  8. Combinatorial discovery of Ni-based binary and ternary catalysts for hydrazine electrooxidation for use in anion exchange membrane fuel cells

    NASA Astrophysics Data System (ADS)

    Sakamoto, Tomokazu; Asazawa, Koichiro; Sanabria-Chinchilla, Jean; Martinez, Ulises; Halevi, Barr; Atanassov, Plamen; Strasser, Peter; Tanaka, Hirohisa

    2014-02-01

    Ni-based catalysts, binary Ni-M (with M = Mn, Fe, Zn, La) and ternary Ni-Mn-Fe and Ni-Zn-La were investigated for hydrazine oxidation in direct hydrazine hydrate fuel cell anodes by a temperature controlled 16-channel electrochemical combinatorial array. The binary Ni0.8Zn0.2 and Ni0.9La0.1 catalysts are significantly more active than the Ni reference catalyst for hydrazine oxidation. While the best Ni0.8Zn0.1La0.1 ternary catalyst is close to the high active binary catalysts in composition. Additionally, Ni0.6Fe0.2Mn0.2 catalysts also showed high catalytic activity for hydrazine oxidation in alkaline media over standard Ni catalyst. The X-ray diffraction (XRD) analysis indicated that the alloying effect between Ni and added elements improves the catalytic activity for hydrazine oxidation. As a result of the screening tests and our previous research, unsupported binary Ni0.87Zn0.13 and Ni0.9La0.1 catalysts were synthesized by spray pyrolysis and tested in a direct hydrazine hydrate fuel cell MEA (DHFC) producing 486 mW cm-2 and 459 mW cm-2, respectively.

  9. The extraction-flocculation re-refining lubricating oil process using ternary organic solvents

    SciTech Connect

    Martins, J.P.

    1997-09-01

    The disposal of waste lubricating oils in landfills and/or city sewers can be disastrous due to the possible contamination of soils and waterways. Waste lubricating oils may be re-refined with organic solvents that dissolve base oil and segregate the additives and solid particles. The present paper emphasizes the composition effect on the efficiency of a ternary solvent composed by n-hexane/20propanol/1-butanol. Using the ternary diagram of waste oil/basic organic component/polar compound containing 3 g/L KOH where the phase envelope and the curves of constant sludge removal are plotted, it is proposed the composition of 0.25 waste oil/0.35 n-hexane/0.40 polar compound (80% 2-propanol + 20% 1-butanol, with 3 g/L KOH) for the process. A contribution for the understanding of polymethacrylate flocculation supported on infrared spectra is given.

  10. Phase diagram of the Al-Er-Mo ternary system at 873 K

    NASA Astrophysics Data System (ADS)

    Pan, Yanfang; Yang, Wenchao; Tang, Chenghuang; Lan, Yanni; Zhan, Yong Zhong

    2015-11-01

    The phase relationship in the Al-Er-Mo ternary system at 873 K has been investigated based on the equilibrated method mainly by means of X-ray powder diffraction and scanning electron microscopy. The existence of 10 binary compounds and two ternary compounds has been confirmed. The results present that the isothermal section at 873 K is governed by 15 single-phase regions, 29 two-phase regions and 15 three-phase regions. By using the phase-disappearing method, Al8Mo3 has a narrow homogeneity range (from 72 to 73 at% Al), while the homogeneity range of AlMo3 is from 21% to 28.5% at% Al. Also, the maximum solubility of Al in Mo is about 16 at%.

  11. INDOOR AIR QUALITY DATA BASE FOR ORGANIC COMPOUNDS

    EPA Science Inventory

    The report gives results of the compilation of a data base for concentrations of organic compounds measured indoors. ased on a review of the literature from 1979 through 1990, the data base contains information on over 220 compounds ranging in molecular weight from 30 to 446. he ...

  12. High-Performance Supercapacitor Electrode Based on Cobalt Oxide-Manganese Dioxide-Nickel Oxide Ternary 1D Hybrid Nanotubes.

    PubMed

    Singh, Ashutosh K; Sarkar, Debasish; Karmakar, Keshab; Mandal, Kalyan; Khan, Gobinda Gopal

    2016-08-17

    We report a facile method to design Co3O4-MnO2-NiO ternary hybrid 1D nanotube arrays for their application as active material for high-performance supercapacitor electrodes. This as-prepared novel supercapacitor electrode can store charge as high as ∼2020 C/g (equivalent specific capacitance ∼2525 F/g) for a potential window of 0.8 V and has long cycle stability (nearly 80% specific capacitance retains after successive 5700 charge/discharge cycles), significantly high Coulombic efficiency, and fast response time (∼0.17s). The remarkable electrochemical performance of this unique electrode material is the outcome of its enormous reaction platform provided by its special nanostructure morphology and conglomeration of the electrochemical properties of three highly redox active materials in a single unit. PMID:27430868

  13. On the rheology of pendular gels and morphological developments in paste-like ternary systems based on capillary attraction.

    PubMed

    Domenech, Trystan; Velankar, Sachin S

    2015-02-28

    We investigate capillary bridging-induced gelation phenomena in silica particle suspensions and pastes, where a particle-wetting fluid is added as the third component. Increasing the wetting fluid loading in the ternary system induces a morphological transition from a pendular network to compact capillary aggregates network, with an intermediate funicular state. To our knowledge, the formation of percolated structures from compact capillary aggregates when the volume fraction of a wetting fluid approaches that of the particles is unprecedented. Such structures appear to result from the arrested coalescence of compact capillary aggregates due to the balance between the Laplace pressure and solid-like properties (yield stress, elasticity) of the aggregates. Shear-induced yielding of the ternary systems, linked to their percolating nature, is strongly influenced by the amount of wetting fluid phase. A non-monotonic dependence of the yield stress on the amount of wetting fluid is found, with the maximum yield stress obtained for a wetting fluid-to-particle volume fraction ratio of 0.2-0.3. For pendular systems, linear viscoelastic properties display a soft glassy rheological behavior above the percolation threshold (around 4 vol% particles), and complex viscosity data can be scaled using the high frequency plateau value, as well as a single characteristic relaxation time, which decreases when the particle concentration is increased. In addition, the particle concentration dependence of the yielding transition in the pendular regime appears to be efficiently described by two parameters extracted from the steady state flow curves: the yield stress and the limiting viscosity at a high shear rate. Although these non-colloidal networks result from flow-driven assembly, the scaling laws for our pendular gels are reminiscent of colloidal gels with a fractal geometry. Our studies pinpoint new pathways to create physical gels where the interparticle attraction strength is

  14. Organic ternary solar cells: a review.

    PubMed

    Ameri, Tayebeh; Khoram, Parisa; Min, Jie; Brabec, Christoph J

    2013-08-21

    Recently, researchers have paid a great deal of attention to the research and development of organic solar cells, leading to a breakthrough of over 10% power conversion efficiency. Though impressive, further development is required to ensure a bright industrial future for organic photovoltaics. Relatively narrow spectral overlap of organic polymer absorption bands within the solar spectrum is one of the major limitations of organic solar cells. Among different strategies that are in progress to tackle this restriction, the novel concept of ternary organic solar cells is a promising candidate to extend the absorption spectra of large bandgap polymers to the near IR region and to enhance light harvesting in single bulk-heterojunction solar cells. In this contribution, we review the recent developments in organic ternary solar cell research based on various types of sensitizers. In addition, the aspects of miscibility, morphology complexity, charge transfer dynamics as well as carrier transport in ternary organic composites are addressed.

  15. Development of new PLA-based biodegradable compounds

    NASA Astrophysics Data System (ADS)

    Signori, Francesca; Boggioni, Alessia; Ciardelli, Francesco; Bronco, Simona

    2012-07-01

    New biodegradable compounds having high renewable resources starting materials content were developed and formulated at Lab, pilot and industrial level. Pipes were prepared using the here developed compounds, and perfectly mimic the mechanical behavior as well as the chemical resistance of the currently used polyethylene based materials. This work is currently developed within the EC founded HYDRUS project.

  16. Synthesis, structural characterization and cytotoxic activity of ternary copper(II)-dipeptide-phenanthroline complexes. A step towards the development of new copper compounds for the treatment of cancer.

    PubMed

    Iglesias, Sebastián; Alvarez, Natalia; Torre, María H; Kremer, Eduardo; Ellena, Javier; Ribeiro, Ronny R; Barroso, Rafael P; Costa-Filho, Antonio J; Kramer, M Gabriela; Facchin, Gianella

    2014-10-01

    In the search for new compounds with antitumor activity, coordination complexes with different metals are being studied by our group. This work presents the synthesis and characterization of six copper complexes with general stoichiometry [Cu(L-dipeptide)(phen)]·nH2O (were phen=1,10-phenanthroline) and their cytotoxic activities against tumor cell lines. To characterize these systems, analytical and spectroscopic studies were performed in solid state (by UV-visible, IR, X-ray diffraction) including the crystal structure of four new complexes (of the six complexes studied): [Cu(Ala-Phe)(phen)]·4H2O, [Cu(Phe-Ala)(phen)]·4H2O, [Cu(Phe-Val)(phen)]·4.5H2O and [Cu(Phe-Phe)(phen)]·3H2O. In all of them, the copper ion is situated in a distorted squared pyramidal environment. The phen ligand is perpendicular to the dipeptide, therefore exposed and potentially available for interaction with biological molecules. In addition, for all the studied complexes, structural information in solution using EPR and UV-visible spectroscopies were obtained, showing that the coordination observed in solid state is maintained. The lipophilicity, DNA binding and albumin interaction were also studied. Biological experiments showed that all the complexes induce cell death in the cell lines: HeLa (human cervical adenocarcinoma), MCF-7 (human metastatic breast adenocarcinoma) and A549 (human lung epithelial carcinoma). Among the six complexes, [Cu(Ala-Phe)(phen)] presents the lowest IC50 values. Taken together all these data we hypothesize that [Cu(Ala-Phe)(phen)] may be a good candidate for further studies in vivo.

  17. Structure-specific adipogenic capacity of novel, well-defined ternary Zn(II)-Schiff base materials. Biomolecular correlations in zinc-induced differentiation of 3T3-L1 pre-adipocytes to adipocytes.

    PubMed

    Tsave, O; Halevas, E; Yavropoulou, M P; Kosmidis Papadimitriou, A; Yovos, J G; Hatzidimitriou, A; Gabriel, C; Psycharis, V; Salifoglou, A

    2015-11-01

    Among the various roles of zinc discovered to date, its exogenous activity as an insulin mimetic agent stands as a contemporary challenge currently under investigation and a goal to pursue in the form of a metallodrug against type 2 Diabetes Mellitus. Poised to investigate the adipogenic potential of Zn(II) and appropriately configure its coordination sphere into well-defined anti-diabetic forms, (a) a series of new well-defined ternary dinuclear Zn(II)-L (L=Schiff base ligands with a variable number of alcoholic moieties) compounds were synthesized and physicochemically characterized, (b) their cytotoxicity and migration effect(s) in both pre- and mature adipocytes were assessed, (c) their ability to effectively induce cell differentiation of 3T3-L1 pre-adipocytes into mature adipocytes was established, and (d) closely linked molecular targets involving or influenced by the specific Zn(II) forms were perused through molecular biological techniques, cumulatively delineating factors involved in Zn(II)-induced adipogenesis. Collectively, the results (a) reveal the significance of key structural features of Schiff ligands coordinated to Zn(II), thereby influencing its (a)toxicity behavior and insulin-like activity, (b) project molecular targets influenced by the specific forms of Zn(II) formulating its adipogenic potential, and (c) exemplify the interwoven relationship between Zn(II)-L structural speciation and insulin mimetic biological activity, thereby suggesting ways of fine tuning structure-specific zinc-induced adipogenicity in future efficient antidiabetic drugs.

  18. Pathways for tailoring the magnetostructural response of FeRh-based compounds

    NASA Astrophysics Data System (ADS)

    Barua, Radhika

    /chemically-modified counterparts were examined using a variety of structural and magnetic probes including x-ray diffraction (synchrotron and laboratory based), transmission electron microscopy (TEM) and magnetometry. Overall, the results achieved in this work provide predictive capability and pathways for tailoring the magnetostructural behavior and the associated functional response of FeRh systems for potential technological applications such as magnetic refrigeration and heat-assisted magnetic recording media. Further, insight is gained into the mechanism of magnetostructural phenomena at the fundamental atomic level. In particular, the experimental evidence obtained in this work suggests that the magnetostructural response of FeRh-based compounds depends upon both the electronic state of the system and the magnetovolume effect. Despite the success achieved in this Dissertation, many open questions regarding the first-order magnetostructural transition in FeRh systems still persist. The concluding chapter of this Dissertation provides recommendations for future experiments that may be conducted to develop a more advanced understanding of the fundamental thermodynamic and kinetic factors influencing the magnetostructural phase transformation process in FeRh and related intermetallic compounds. Further, it is anticipated that computational studies aimed at modeling the magnetostructural behavior of FeRh-based ternary alloys using ab initio calculations and density functional theory will be useful for providing a theoretical framework to the results obtained in this study. Despite the success achieved in this Dissertation, many open questions regarding the first-order magnetostructural transition in FeRh systems still persist. The concluding chapter of this Dissertation provides recommendations for future experiments that may be conducted to develop a more advanced understanding of the fundamental thermodynamic and kinetic factors influencing the magnetostructural phase transformation process in

  19. The distribution alloying elements in alnico 8 and 9 magnets: Site preference of ternary Ti, Fe, Co, and Ni additions in DO{sub 3} Fe{sub 3}Al, Co{sub 3}Al, and Ni{sub 3}Al based intermetallic phases

    SciTech Connect

    Samolyuk, G. D.; Stocks, G. M.; Újfalussy, B.

    2014-11-07

    Recently, interest in alnico magnetic alloys has been rekindled due to their potential to substitute for rare-earth based permanent magnets provided modest improvements in their coercivity can be achieved without loss of saturation magnetization. Recent experimental studies have indicated that atomic and magnetic structure of the two phases (one AlNi-based, the other FeCo-based) that comprise these spinodally decomposed alloy is not as simple as previously thought. A key issue that arises is the distribution of Fe, Co, and Ti within the AlNi-based matrix phase. In this paper, we report the results of first-principles calculations of the site preference of ternary alloying additions in DO{sub 3} Fe{sub 3}Al, Co{sub 3}Al, and Ni{sub 3}Al alloys, as models for the aluminide phase. For compound compositions that are Al rich, which correspond to experimental situation, Ti and Fe are found to occupy the α sites, while Co and Ni prefer the γ sites of the DO{sub 3} lattice. An important finding is that the magnetic moments of transition metals in Fe{sub 3}Al and Co{sub 3}Al are ordered ferromagnetically, whereas the Ni{sub 3}Al were found to be nonmagnetic unless the Fe or Co is added as a ternary element.

  20. The distribution alloying elements in alnico 8 and 9 magnets: Site preference of ternary Ti, Fe, Co, and Ni additions in DO3 Fe3Al, Co3Al, and Ni3Al based intermetallic phases

    SciTech Connect

    Samolyuk, G. D.; Újfalussy, B.; Stocks, G. M.

    2014-11-07

    Recently, interest in alnico magnetic alloys has been rekindled due to their potential to substitute for rare-earth based permanent magnets provided modest improvements in their coercivity can be achieved without loss of saturation magnetization. Recent experimental studies have indicated that atomic and magnetic structure of the two phases (one AlNi-based, the other FeCo-based) that comprise these spinodally decomposed alloy is not as simple as previously thought. A key issue that arises is the distribution of Fe, Co and Ti within the AlNi-based matrix phase. In our paper we report the results of first-principles calculations of the site preference of ternary alloying additions in DO3 Fe3Al, Co3Al and Ni3Al alloys, as models for the aluminide phase. For compound compositions that are Al rich, which corresponds to experimental situation, Ti and Fe are found to occupy the sites, while Co and Ni prefer the sites of the DO3 lattice. Finally, an important finding is that the magnetic moments of transition metals in Fe3Al and Co3Al are ordered ferromagnetically, whereas the Ni3Al were found to be nonmagnetic unless the Fe or Co are added as a ternary element.

  1. Alkane-Based Urethane Potting Compounds

    NASA Technical Reports Server (NTRS)

    Morris, D. E.

    1986-01-01

    New low viscosity urethanes easily mixed, molded, and outgassed. Alkane-based urethanes resist hydrolysis and oxidation and have excellent dielectric properties. Low-viscosity alkane-based urethane prepolymer prepared by one-step reaction of either isophorone diisocyanate or methyl-bis (4-cyclohexyl isocyanate) with hydrogenated, hydroxy-terminated polybutadiene (HTPBD).

  2. Mechanical and electronic properties of antiperovskite Ti-based compounds AXTi3 (X = C, N): A first-principles investigation

    NASA Astrophysics Data System (ADS)

    Wang, Ni-Na; Shao, Ding-Fu; Lu, Wen-Jian; Lu, Hong-Yan

    2016-01-01

    In this paper, we systematically studied the mechanical and electronic properties of a series of antiperovskite-type Ti-based ternary carbides and nitrides AXTi3 (A = Ba, Ca, In, Sn, Sr, Zn, Cu, Al, Ga, Cd, and La; X = C, N) from first-principles calculations. By calculating the formation energies, elastic constants, and other mechanical parameters, we predicted that 7 carbides ACTi3 and 7 nitrides ANTi3 compounds are stable among the 22 compounds. The predicted large Young's modulus and high hardness imply a good mechanical application prospect of AXTi3. Particularly, SnNTi3 was found to show ferromagnetic ground state. For the electronic structure, our results confirm that the compounds are metallic in nature, and the density of states near the Fermi energy is predominately contributed by Ti-3d states. The effect of A- and X-site atom doping on AXTi3 can be evaluated by rigid band approximation. Our prediction will be useful for the experimental exploration of the new antiperovskite compounds.

  3. A comparative study of novel spectrophotometric methods based on isosbestic points; application on a pharmaceutical ternary mixture

    NASA Astrophysics Data System (ADS)

    Lotfy, Hayam M.; Saleh, Sarah S.; Hassan, Nagiba Y.; Salem, Hesham

    This work represents the application of the isosbestic points present in different absorption spectra. Three novel spectrophotometric methods were developed, the first method is the absorption subtraction method (AS) utilizing the isosbestic point in zero-order absorption spectra; the second method is the amplitude modulation method (AM) utilizing the isosbestic point in ratio spectra; and third method is the amplitude summation method (A-Sum) utilizing the isosbestic point in derivative spectra. The three methods were applied for the analysis of the ternary mixture of chloramphenicol (CHL), dexamethasone sodium phosphate (DXM) and tetryzoline hydrochloride (TZH) in eye drops in the presence of benzalkonium chloride as a preservative. The components at the isosbestic point were determined using the corresponding unified regression equation at this point with no need for a complementary method. The obtained results were statistically compared to each other and to that of the developed PLS model. The specificity of the developed methods was investigated by analyzing laboratory prepared mixtures and the combined dosage form. The methods were validated as per ICH guidelines where accuracy, repeatability, inter-day precision and robustness were found to be within the acceptable limits. The results obtained from the proposed methods were statistically compared with official ones where no significant difference was observed.

  4. Modeling of a wide band pass optical filter based on 1D ternary dielectric-metallic-dielectric photonic crystals

    NASA Astrophysics Data System (ADS)

    Rafat, Nadia H.; El-Naggar, Sahar A.; Mostafa, Samia I.

    2011-08-01

    We suggest ternary structures of dielectric-metal-dielectric photonic structures to be used as optical band pass filters. We theoretically study and evaluate the optical properties of these one-dimensional structures. ZnSe/metal/LiF and SiC/metal/SiO2 with three metals, namely silver, gold and copper, are suggested as the optical filters. We calculated the reflectance and the transmittance of electromagnetic waves (EMW) out of these structures using the transfer matrix method. These calculations take place for the case of normal and oblique incidences using actual measured values for the indices of refraction. Our calculations show that such photonic crystal (PC) filters have a well shaped pass band in the visible range and block efficiently ultraviolet and infrared EMW. Our results show that PCs having silver as the metal layer are preferred to those having gold and copper because of the high transmittance in the visible range. A SiC/Ag/SiO2 filter shows better performance than a ZnSe/Ag/LiF one from the transmittance and the shape of the band points of view. Such a filter shows a well shaped wide band over the range of incident angles from 0° to 80°.

  5. Carbon-Based Compounds and Exobiology

    NASA Technical Reports Server (NTRS)

    Kerridge, John; DesMarais, David; Khanna, R. K.; Mancinelli, Rocco; McDonald, Gene; diBrozollo, Fillipo Radicati; Wdowiak, Tom

    1996-01-01

    The Committee for Planetary and Lunar Explorations (COMPLEX) posed questions related to exobiological exploration of Mars and the possibility of a population of carbonaceous materials in cometary nuclei to be addressed by future space missions. The scientific objectives for such missions are translated into a series of measurements and/or observations to be performed by Martian landers. These are: (1) A detailed mineralogical, chemical, and textural assessment of rock diversity at a landing site; (2) Chemical characterization of the materials at a local site; (3) Abundance of Hydrogen at any accessible sites; (4) Identification of specific minerals that would be diagnostic of aqueous processes; (5) Textual examination of lithologies thought to be formed by aqueous activity; (6) Search for minerals that might have been produced as a result of biological processes; (7) Mapping the distribution, in three dimensions, of the oxidant(s) identified on the Martian surface by the Viking mission; (8) Definition of the local chemical environment; (9) Determination of stable-isotopic ratios for the biogenic elements in surface mineral deposits; (10) Quantitative analysis of organic (non-carbonate) carbon; (11) Elemental and isotopic composition of bulk organic material; (12) Search for specific organic compounds that would yield information about synthetic mechanisms, in the case of prebiotic evolution, and about possible bio-markers, in the case of extinct or extant life; (13) and Coring, sampling, and detection of entrained gases and cosmic-ray induced reaction products at the polar ice cap. A discussion of measurements and/or observations required for cometary landers is included as well.

  6. Clusterization in Ternary Fission

    NASA Astrophysics Data System (ADS)

    Kamanin, D. V.; Pyatkov, Y. V.

    This lecture notes are devoted to the new kind of ternary decay of low excited heavy nuclei called by us "collinear cluster tri-partition" (CCT) due to the features of the effect observed, namely, decay partners fly away almost collinearly and at least one of them has magic nucleon composition. At the early stage of our work the process of "true ternary fission" (fission of the nucleus into three fragments of comparable masses) was considered to be undiscovered for low excited heavy nuclei. Another possible prototype—three body cluster radioactivity—was also unknown. The most close to the CCT phenomenon, at least cinematically, stands so called "polar emission", but only very light ions (up to isotopes of Be) were observed so far.

  7. Ternary drop collisions

    NASA Astrophysics Data System (ADS)

    Hinterbichler, Hannes; Planchette, Carole; Brenn, Günter

    2015-10-01

    It has been recently proposed to use drop collisions for producing advanced particles or well-defined capsules, or to perform chemical reactions where the merged drops constitute a micro-reactor. For all these promising applications, it is essential to determine whether the merged drops remain stable after the collision, forming a single entity, or if they break up. This topic, widely investigated for binary drop collisions of miscible and immiscible liquid, is quite unexplored for ternary drop collisions. The current study aims to close this gap by experimentally investigating collisions between three equal-sized drops of the same liquid arranged centri-symmetrically. Three drop generators are simultaneously operated to obtain controlled ternary drop collisions. The collision outcomes are observed via photographs and compared to those of binary collisions. Similar to binary collisions, a regime map is built, showing coalescence and bouncing as well as reflexive and stretching separation. Significant differences are observed in the transitions between these regimes.

  8. Electronic and total energy properties of ternary and quaternary semiconductor compounds, alloys, and superlattices: Theoretical study of Cu/graphite bonding

    NASA Technical Reports Server (NTRS)

    Lambrecht, Walter R. L.

    1992-01-01

    The goals of the research were to provide a fundamental science basis for why the bonding of Cu to graphite is weak, to critically evaluate the previous analysis of the wetting studies with particular regard to the values used for the surface energies of Cu and graphite, and to make recommendations for future experiments or other studies which could advance the understanding and solution of this technological problem. First principles electronic structure calculations were used to study the problem. These are based on density functional theory in the local density approximation and the use of the linear muffin-tin orbital band structure method. Calculations were performed for graphite monolayers, single crystal graphite with the hexagonal AB stacking, bulk Cu, Cu(111) surface, and Cu/graphite superlattices. The study is limited to the basal plane of graphite because this is the graphite plane exposed to Cu and graphite surface energies and combined with the measured contact angles to evaluate the experimental adhesion energy.

  9. Mesoscale inhomogeneities in an aqueous ternary system

    NASA Astrophysics Data System (ADS)

    Subramanian, Deepa; Hayward, Stephen; Altabet, Elia; Collings, Peter; Anisimov, Mikhail

    2012-02-01

    Aqueous solutions of certain low-molecular-weight organic compounds, such as alcohols, amines, or ethers, which are considered macroscopically homogeneous, show the presence of mysterious mesoscale inhomogeneities, order of a hundred nm in size. We have performed static and dynamic light scattering experiments in an aqueous ternary system consisting of tertiary butyl alcohol and propylene oxide. Tertiary butyl alcohol is completely soluble in water and in propylene oxide, and forms strong hydrogen bonds with water molecules. Based on results of the study, we hypothesize that the mesoscale inhomogeneities are akin to a micro phase separation, resulting from a competition between water molecules and propylene oxide molecules, wanting to be adjacent to amphiphilic tertiary butyl alcohol molecules. Coupling between two competing order parameters, super-lattice binary-alloy-like (``antiferromagnetic'' type) and demixing (``ferromagnetic'' type) may explain the formation of these inhomogeneities. Long-term stability investigation of this supramolecular structure has revealed that these inhomogeneities are exceptionally long-lived non-equilibrium structures that persist for weeks or even months.

  10. Antitrypanosomal activity of 5-nitro-2-aminothiazole-based compounds.

    PubMed

    Papadopoulou, Maria V; Bloomer, William D; Rosenzweig, Howard S; Wilkinson, Shane R; Szular, Joanna; Kaiser, Marcel

    2016-07-19

    A small series of 5-nitro-2-aminothiazole-based amides containing arylpiperazine-, biphenyl- or aryloxyphenyl groups in their core were synthesized and evaluated as antitrypanosomatid agents. All tested compounds were active or moderately active against Trypanosoma cruzi amastigotes in infected L6 cells and Trypanosoma brucei brucei, four of eleven compounds were moderately active against Leishmania donovani axenic parasites while none were deemed active against T. brucei rhodesiense. For the most active/moderately active compounds a moderate selectivity against each parasite was observed. There was good correlation between lipophilicity (clogP value) and antileishmanial activity or toxicity against L6 cells. Similarly, good correlation existed between clogP values and IC50 values against T. cruzi in structurally related subgroups of compounds. Three compounds were more potent as antichagasic agents than benznidazole but were not activated by the type I nitrorectusase (NTR). PMID:27092415

  11. Investigation of a novel ternary electrolyte based on dimethyl sulfite and lithium difluoromono(oxalato)borate for lithium ion batteries

    NASA Astrophysics Data System (ADS)

    Chen, Renjie; Zhu, Lu; Wu, Feng; Li, Li; Zhang, Rong; Chen, Shi

    2014-01-01

    Lithium difluoromono(oxalato)borate (LiODFB) has been used as a novel lithium salt for battery in recent studies. In this study, a series of novel electrolytes has been prepared by adding 30 vol% dimethyl sulfite (DMS) or dimethyl carbonate (DMC) as co-solvent into an ethylene carbonate (EC)/ethyl methyl carbonate (EMC) + LiX mixture, in which the LiX could be LiClO4, LiODFB, LiBOB, LiTFSI, or LiCF3SO3. These ternary electrolytes have been investigated for use in lithium ion batteries. FT-IR spectroscopy analysis shows that characteristic functional groups (-CO3, -SO3) undergo red-shift or blue-shift with the addition of different lithium salts. The LiODFB-EC/EMC/DMS electrolyte exhibits high ionic conductivity, which is mainly because of the low melting point of DMS, and LiODFB possessing high solubility. The Li/MCMB cells containing this novel electrolyte exhibit high capacities, good cycling performance, and excellent rate performance. These performances are probably because both LiODFB and DMS can assist in the formation of SEI films by reductive decomposition. Additionally, the discharge capacity of Li/LiCoO2 half cell containing LiODFB-EC/EMC/DMS electrolyte is 130.9 mAh g-1 after 50 cycles, and it is very comparable with the standard-commercial electrolyte. The results show that this study produces a promising electrolyte candidate for lithium ion batteries.

  12. Designing thin film materials — Ternary borides from first principles

    PubMed Central

    Euchner, H.; Mayrhofer, P.H.

    2015-01-01

    Exploiting the mechanisms responsible for the exceptional properties of aluminum based nitride coatings, we apply ab initio calculations to develop a recipe for designing functional thin film materials based on ternary diborides. The combination of binary diborides, preferring different structure types, results in supersaturated metastable ternary systems with potential for phase transformation induced effects. For the exemplary cases of MxW1 − xB2 (with M = Al, Ti, V) we show by detailed ab initio calculations that the respective ternary solid solutions are likely to be experimentally accessible by modern depositions techniques. PMID:26082562

  13. The superconductivity of certain ternary molybdenum compounds

    NASA Technical Reports Server (NTRS)

    Odermatt, R.

    1978-01-01

    The objectives of this work were to measure the superconductivity and critical fields of (Cu1.5Mo4.5), (SmMo5S6), and (Pb0.9Mo5.1S6) in order to reproduce the published results, and by introduction of magnetic impurities into these semiconductors, observe the compensation effect.

  14. Ternary alloying effects in polycrystalline {beta}-NiAl

    SciTech Connect

    Cotton, J.D.; Noebe, R.D.; Kaufman, M.J.

    1993-05-01

    Purpose of this paper is to summarize alloying research to date in polycrystalline NiAl and its impact on microstructure and ambient temperature properties. It is divided into the following sections: phase equilibria, solid solution effects and precipitation effects. Alloys that contain a high volume fraction of second phase (e.g. pseudobinary eutectic compositions) are not considered. Rather, the effects of dilute to moderate ternary alloying additions on the structure and properties of {beta}-NiAl are reviewed. It is already well established that stoichiometry is paramount in controlling mechanical properties of the binary compound. Since the addition of a third element is equally important, ternary phase equilibria are reviewed first. Solid solution strengthening is probably the least well understood particularly with respect to the nature of point defects and their contribution to strength. Characterization of these defects and their role in mechanical properties may well hold the key to future development of NiAl-based materials. With regard to second phases, there is limited evidence that the classical precipitation hardening mechanisms for metals are also applicable to NiAl.

  15. Compound character recognition by run-number-based metric distance

    NASA Astrophysics Data System (ADS)

    Garain, Uptal; Chaudhuri, B. B.

    1998-04-01

    This paper concerns automatic OCR of Bangla, a major Indian Language Script which is the fourth most popular script in the world. A Bangla OCR system has to recognize about 300 graphemic shapes among which 250 compound characters have quite complex stroke patterns. For recognition of such compound characters, feature based approaches are less reliable and template based approaches are less flexible to size and style variation of character font. We combine the positive aspects of feature based and template based approaches. Here we propose a run number based normalized template matching technique for compound character recognition. Run number vectors for both horizontal and vertical scanning are computed. As the number of scans may very from pattern to pattern, we normalize and abbreviate the vector. We prove that this normalized and abbreviated vector induces metric distance metric distance. Moreover, this vector is invariant to scaling, insensitive to character style variation and more effective for more complex-shaped characters than simple-shaped ones. We use this vector representation for matching within a group of compound characters. We notice that the matching is more efficient if the vector is reorganized with respect to the centroid of the pattern. We have tested our approach on a large set of segmented compounds characters at different point sizes as well as different styles. Italic characters are subject to preprocessing. The overall correct recognition rate is 99.69 percent.

  16. Homologous series of layered structures in binary and ternary Bi-Sb-Te-Se systems: Ab initio study

    NASA Astrophysics Data System (ADS)

    Govaerts, K.; Sluiter, M. H. F.; Partoens, B.; Lamoen, D.

    2014-02-01

    In order to account explicitly for the existence of long-periodic layered structures and the strong structural relaxations in the most common binary and ternary alloys of the Bi-Sb-Te-Se system, we have developed a one-dimensional cluster expansion (CE) based on first-principles electronic structure calculations, which accounts for the Bi and Sb bilayer formation. Excellent interlayer distances are obtained with a van der Waals density functional. It is shown that a CE solely based on pair interactions is sufficient to provide an accurate description of the ground-state energies of Bi-Sb-Te-Se binary and ternary systems without making the data set of ab initio calculated structures unreasonably large. For the binary alloys A1-xQx (A =Sb, Bi; Q =Te, Se), a ternary CE yields an almost continuous series of (meta)stable structures consisting of consecutive A bilayers next to consecutive A2Q3 for 00.6, the binary alloy segregates into pure Q and A2Q3. The Bi-Sb system is described by a quaternary CE and is found to be an ideal solid solution stabilized by entropic effects at T ≠0 K but with an ordered structure of alternating Bi and Sb layers for x =0.5 at T =0 K. A quintuple CE is used for the ternary Bi-Sb-Te system, where stable ternary layered compounds with an arbitrary stacking of Sb2Te3,Bi2Te3, and Te-Bi-Te-Sb-Te quintuple units are found, optionally separated by mixed Bi/Sb bilayers. Electronic properties of the stable compounds were studied taking spin-orbit coupling into account.

  17. Phase behavior of cyclic siloxane-based liquid crystalline compounds

    SciTech Connect

    Gresham, K.D.; McHugh, C.M.; Bunning, T.J.; Crane, R.L.; Klei, H.E.; Samulski, E.T.

    1993-12-31

    The phase behavior of 24 cyclic siloxane liquid crystalline compounds are compared with respect to spacer length, composition, ring size, and mesogenic phase behavior. Penta- and tetramethylhydrocyclosiloxane rings were modified by biphenyl- and/or cholesterol-based molecules. A strong dependence of ring size on thermal behavior was observed for the homopolymers. 4-membered rings seem to inhibit the formation of liquid crystalline phases for biphenyl-based mesogens. Clearing temperatures for this series followed the melting temperatures of the unattached mesogens. Cholesterol-based compounds exhibited glass transition temperatures which increased substantially with spacer group length. A tendency to layer pack for the cholesterol compound was observed as smectic-A phases were formed.

  18. Investigation of ternary and quaternary high-temperature fixed-point cells, based on platinum–carbon-X, as blind comparison artefacts

    NASA Astrophysics Data System (ADS)

    Dong, W.; Machin, G.; Bloembergen, P.; Lowe, D.; Wang, T.

    2016-11-01

    Extensive studies of platinum–carbon eutectic alloy based high temperature fixed point cells have shown that this alloy has extremely good metrological potential as a temperature reference. However, it’s possible adoption as an accepted reference standard means that its eutectic temperature value will soon be agreed with an uncertainty less than most radiation thermometry scales at that temperature. Thus it will lack credibility if used as a future scale comparison artefact. To avoid this, the fixed-point cell can be deliberately doped with an impurity to change its transition temperature by an amount sufficient to test the accuracy of the scales of the institutes, involved in the comparison. In this study dopants of palladium and iridium were added to platinum–carbon to produce ternary alloy and quaternary alloy fixed-point cells. The stability of these artefacts was demonstrated and the fixed-point cells were used to compare the ITS-90 scales of NIM and NPL. It was found that the fixed point temperatures could be changed by an appreciable amount while retaining the stability and repeatability required for comparison artefacts.

  19. Superior performance of highly flexible solid-state supercapacitor based on the ternary composites of graphene oxide supported poly(3,4-ethylenedioxythiophene)-carbon nanotubes

    NASA Astrophysics Data System (ADS)

    Zhou, Haihan; Zhai, Hua-Jin; Han, Gaoyi

    2016-08-01

    Ternary composite electrodes based on carbon nanotubes thin films (CNFs)-loaded graphene oxide (GO) supported poly(3,4-ethylenedioxythiophene)- carbon nanotubes (GO/PEDOT-CNTs) have been prepared via a facile one-step electrochemical codeposition method. The effect of long and short CNTs-incorporated composites (GO/PEDOT-lCNTs and GO/PEDOT-sCNTs) on the electrochemical behaviors of the electrodes is investigated and compared. Electrochemical measurements indicate that the incorporation of CNTs effectively improves the electrochemical performances of the GO/PEDOT electrodes. Long CNTs-incorporated GO/PEDOT-lCNTs electrodes have more superior electrochemical behaviors with respect to the short CNTs-incorporated GO/PEDOT-lCNTs electrodes, which can be attributed to the optimized composition and specific microstructures of the former. To verify the feasibility of the prepared composite electrodes for utilization as flexible supercapacitor, a solid-state supercapacitor using the CNFs-loaded GO/PEDOT-lCNTs electrodes is fabricated and tested. The device shows lightweight, ultrathin, and highly flexible features, which also has a high areal and volumetric specific capacitance (33.4 m F cm-2 at 10 mV s-1 and 2.7 F cm-3 at 0.042 A cm-3), superior rate capability, and excellent cycle stability (maintaining 97.5% for 5000 cycles). This highly flexible solid-state supercapacitor has great potential for applications in flexible electronics, roll-up display, and wearable devices.

  20. Structure-Based Virtual Screening of Commercially Available Compound Libraries.

    PubMed

    Kireev, Dmitri

    2016-01-01

    Virtual screening (VS) is an efficient hit-finding tool. Its distinctive strength is that it allows one to screen compound libraries that are not available in the lab. Moreover, structure-based (SB) VS also enables an understanding of how the hit compounds bind the protein target, thus laying ground work for the rational hit-to-lead progression. SBVS requires a very limited experimental effort and is particularly well suited for academic labs and small biotech companies that, unlike pharmaceutical companies, do not have physical access to quality small-molecule libraries. Here, we describe SBVS of commercial compound libraries for Mer kinase inhibitors. The screening protocol relies on the docking algorithm Glide complemented by a post-docking filter based on structural protein-ligand interaction fingerprints (SPLIF). PMID:27316988

  1. Structure-Based Virtual Screening of Commercially Available Compound Libraries.

    PubMed

    Kireev, Dmitri

    2016-01-01

    Virtual screening (VS) is an efficient hit-finding tool. Its distinctive strength is that it allows one to screen compound libraries that are not available in the lab. Moreover, structure-based (SB) VS also enables an understanding of how the hit compounds bind the protein target, thus laying ground work for the rational hit-to-lead progression. SBVS requires a very limited experimental effort and is particularly well suited for academic labs and small biotech companies that, unlike pharmaceutical companies, do not have physical access to quality small-molecule libraries. Here, we describe SBVS of commercial compound libraries for Mer kinase inhibitors. The screening protocol relies on the docking algorithm Glide complemented by a post-docking filter based on structural protein-ligand interaction fingerprints (SPLIF).

  2. A family tree of methyl oleate-based compounds

    Technology Transfer Automated Retrieval System (TEKTRAN)

    A family of compounds starting with potentially bio-based methyl oleate have been synthesized through a variety of chemical methods. Grandpa EMO (Epoxidized Methyl Oleate) is the most well represented in terms of ancestors, but other catalytic cousins are also presented. Featured material on aunt Et...

  3. [The mechanism of rosiglitazone compound based on network pharmacology].

    PubMed

    Bai, Yu; Fan, Xue-mei; Sun, Han; Wang, Yi-ming; Liang, Qiong-lin; Luo, Guo-an

    2015-03-01

    Applications of network pharmacology are increasingly widespread and methods abound in the field of drug development and pharmacological research. In this study, we choose rosiglitazone compound as the object to predict the targets and to discuss the mechanism based on three kinds of prediction methods of network pharmacology. Comparison of the prediction result has identified that the three kinds of prediction methods had their own characteristics: targets and pathways predicted were not in accordance with each other. However, the calcium signaling pathway could be predicted in the three kinds of methods, which associated with diabetes and cognitive impairment caused by diabetes by bioinformatics analysis. The above conclusion indicates that the calcium signaling pathway is important in signal pathway regulation of rosiglitazone compound, which provides a clue to further explain the mechanism of the compound and also provides a reference for the selection and application of methods of network pharmacology in the actual research.

  4. Chemical compound navigator: a web-based chem-BLAST, chemical taxonomy-based search engine for browsing compounds.

    PubMed

    Prasanna, M D; Vondrasek, Jiri; Wlodawer, Alexander; Rodriguez, H; Bhat, T N

    2006-06-01

    A novel technique to annotate, query, and analyze chemical compounds has been developed and is illustrated by using the inhibitor data on HIV protease-inhibitor complexes. In this method, all chemical compounds are annotated in terms of standard chemical structural fragments. These standard fragments are defined by using criteria, such as chemical classification; structural, chemical, or functional groups; and commercial, scientific or common names or synonyms. These fragments are then organized into a data tree based on their chemical substructures. Search engines have been developed to use this data tree to enable query on inhibitors of HIV protease (http://xpdb.nist.gov/hivsdb/hivsdb.html). These search engines use a new novel technique, Chemical Block Layered Alignment of Substructure Technique (Chem-BLAST) to search on the fragments of an inhibitor to look for its chemical structural neighbors. This novel technique to annotate and query compounds lays the foundation for the use of the Semantic Web concept on chemical compounds to allow end users to group, sort, and search structural neighbors accurately and efficiently. During annotation, it enables the attachment of "meaning" (i.e., semantics) to data in a manner that far exceeds the current practice of associating "metadata" with data by creating a knowledge base (or ontology) associated with compounds. Intended users of the technique are the research community and pharmaceutical industry, for which it will provide a new tool to better identify novel chemical structural neighbors to aid drug discovery.

  5. A first-principles based study of ns2 containing ternary iodides and their possibility of scintillation

    NASA Astrophysics Data System (ADS)

    Kang, Byungkyun; Fang, C. M.; Biswas, Koushik

    2016-10-01

    A recently investigated scintillator material CsBa2I5 showed promising properties when activated with ns2 ions In+, Tl+ or the lanthanide Eu2+. This sparked our interest in an analogous group of materials, e.g. InBa2I5 or TlBa2I5 where the ns2 ion is part of the crystal framework, replacing the alkali ion. Many of these compounds of the type AB2X5 (X  =  halogen) have been previously synthesized and have interesting stereochemical activity. Using density functional calculations we have studied the stable monoclinic phase of the aforementioned ns2 containing iodides. One objective is to explore them as scintillators where the ns2 ions, now appearing as part of the crystal, play a central role. Compared to CsBa2I5, their reduced fundamental band gap and possibility of higher light yield may be attributed to an induced degree of covalency in the ns2-I bonds. The valence and conduction band edges have discernible contributions from the ns2 ions’ s and p orbitals which is crucial in carrier localization. The antibonding Ga or In s sates near valence edge may be a favored site for a hole trap, as against a {{V}k} center. Additional differences among the ns2 compounds lead to qualitatively different self-trapped excitons that may fundamentally affect luminescence. The possibility of fast electron capture at the ns2 sites and the prospect of self-activated scintillation via ns2-p  →  {{V}k} or ns2-p  →  ns2-s transitions may draw interest in related applications.

  6. Method of plasma etching Ga-based compound semiconductors

    DOEpatents

    Qiu, Weibin; Goddard, Lynford L.

    2012-12-25

    A method of plasma etching Ga-based compound semiconductors includes providing a process chamber and a source electrode adjacent to the process chamber. The process chamber contains a sample comprising a Ga-based compound semiconductor. The sample is in contact with a platen which is electrically connected to a first power supply, and the source electrode is electrically connected to a second power supply. The method includes flowing SiCl.sub.4 gas into the chamber, flowing Ar gas into the chamber, and flowing H.sub.2 gas into the chamber. RF power is supplied independently to the source electrode and the platen. A plasma is generated based on the gases in the process chamber, and regions of a surface of the sample adjacent to one or more masked portions of the surface are etched to create a substantially smooth etched surface including features having substantially vertical walls beneath the masked portions.

  7. Fluorinated schiff base compound as corrosion inhibitor for steel

    SciTech Connect

    Mehta, N.K.; Agarwala, V.S.; Perez, A.; Rajan, K.S.

    1995-12-01

    A study to evaluate wear and corrosion inhibition, and the mode of molecular bonding of a fluorinated schiff base compound (imine compounds), a condensation reaction product of 4-fluorobenzaldehyde and 4,4{prime}-benzidine, onto AISI 1010 steel surface was undertaken to develop a new lubricant additive for creases, Physical vapor adsorption and chemisorption techniques were used for the deposition of schiff base on the metal surface. The schiff base was found to adhere best with the physical adsorption technique. It involved heating of freshly cleaned specimens suspended over schiff base in an all-glass covered container placed in a vacuum oven maintained at 420 F for approximately 70 hours. Potentiodynamic polarization measurements, made in a 0.1 % sodium chloride solution, showed a drastic shift of the anodic polarization curves to lower current densities for the steel specimens coated with schiff base. The calculated corrosion inhibition efficiency was >90 percent for the compound under both deposition techniques. The four-ball wear test showed a 34--40% reduction in scar size when used as an additive to a MIL-G-24139 grease.

  8. Study of pressure induced polyamorphic transition in Ce-based ternary BMG using in situ x-ray scattering and electrical conductivity measurement

    NASA Astrophysics Data System (ADS)

    Chen, J.; Ma, C.; Tang, R.; Li, L.; Liu, H.; Gao, C.; Yang, W.

    2015-12-01

    In situ high energy x-ray scattering and electrical conductivity measurements on Ce70Al10Cu20 bulk metallic glass have been conducted using a diamond anvil cell (DAC) in conjunction with synchrotron x-rays or a laboratory electrical measurement system. The relative volumetric change (V/V0) as a function of pressure is inferred using the first sharp diffraction peak (FSDP) and the universal fractional noncubic power law[1]. The result indicates a pressure-induced polyamorphic transition at about 4 GPa in the ternary system. While the observed pressure of such polyamorphic transition in the Ce-base binary BMG is not very sensitive to its composition based on some of the previous studies[2, 3], this study indicates that such transition pressure increases considerably when a new component is added to the system. In the electrical conductivity measurement, a significant resistance change was observed in the pressure range coupled to polyamorphic transition. More discussions will be given regarding the electrical conductivity behavior of this system under high pressure to illustrate the delocalization of 4f electrons as the origin of the observed polyamorphic transition. References: 1. Zeng Q, Kono Y, Lin Y, Zeng Z, Wang J, Sinogeikin SV, Park C, Meng Y, Yang W, Mao H-K (2014) Universal fractional noncubic power law for density of metallic glasses. Physical Review Letters 112: 185502-185502 2. Zeng Q-S, Ding Y, Mao WL, Yang W, Sinogeikin SV, Shu J, Mao H-K, Jiang JZ (2010) Origin of pressure-induced polyamorphism in Ce75Al25 metallic glass. Physical Review Letters 104: 105702-105702 3. Sheng HW, Liu HZ, Cheng YQ, Wen J, Lee PL, Luo WK, Shastri SD, Ma E (2007) Polyamorphism in a metallic glass. Nature Materials DOI: 10.1038/nmat1839.

  9. Study of fatigue and fracture behavior of NbCr{sub 2}-based alloys: Phase stability in Nb-Cr-Ni ternary system

    SciTech Connect

    Zhu, J.H.; Liaw, P.K.; Liu, C.T.

    1997-12-01

    Phase stability in a ternary Nb-Cr-Ni Laves phase system was studied in this paper. Their previous study in NbCr{sub 2}-based transition-metal Laves phases has shown that the average electron concentration factor, e/a, is the dominating factor in controlling the phase stability of NbCr{sub 2}-based Laves phases when the atomic size ratios are kept identical. Since Ni has ten out-shell electrons, the substitution of Ni for Cr in NbCr{sub 2} will increase the average electron concentration of the alloy, thus leading to the change of the crystal structures from C15 to C14. In this paper, a number of pseudo-binary Nb(Cr,Ni){sub 2} alloys were prepared, and the crystal structures of the alloys after a long heat-treatment at 1000 C as a function of the Ni content were determined by the X-ray diffraction technique. The boundaries of the C15/C14 transition were determined and compared to their previous predictions. It was found that the electron concentration and phase stability correlation is obeyed in the Nb-Cr-Ni system. However, the e/a ratio corresponding to the C15/C14 phase transition was found to move to a higher value than the predicted one. The changes in the lattice constant, Vickers hardness and fracture toughness were also determined as a function of the Ni content, which were discussed in light of the phase stability difference of the alloys.

  10. Quantification of anion and cation release from a range of ternary phosphate-based glasses with fixed 45 mol% P2O5.

    PubMed

    Ahmed, I; Lewis, M P; Nazhat, S N; Knowles, J C

    2005-07-01

    This article reports on the use of ion chromatography (IC) to investigate extensively the release profiles of both cations and anions and characterize the relationship between composition and degradation for a ternary-based Na(2)O-CaO-P(2)O(5) glass system developed as biomaterials. Studies are carried out on glasses with the formula 45P(2)O(5)-55(xCaO-Na(2)O) in deionized water, where x = 30, 35, and 40 mol%, using a cumulative release method, where the solution is changed at regular intervals. Degradation behavior is linear with time where the degradation rate shows an initial decrease with increasing CaO content. This rate then increases with a further addition of CaO. Cation release profiles follow similar trends to the degradation rates. Anion release profiles show a decrease for the PO(4) and linear polyphosphate (P(2)O(7) and P(3)O(10)) species with increasing CaO content. This decrease is attributed to the cross-linking of the Ca(2+) ions. In contrast, the cyclic P(3)O(9) anion exhibits the highest amount of anionic release, which demonstrates similar trends to the cations. These release patterns suggest that the cyclic P(3)O(9) species dominate the degradation rates. The proposed mode of degradation is a hydrolysis reaction, with the cyclic metaphosphate undergoing acid/base catalysis. The pH remains constant for the 30 and 35 mol% CaO glasses, and drops to about 5.5 for the 40 mol% composition. By using a response factor, it is possible to semiquantitatively analyze the additional peaks observed in the chromatograms. Suggestions are also put forward as to the identity of some of these unidentified peaks. PMID:15972364

  11. Thermoelectric properties of iron-based superconductors and parent compounds

    NASA Astrophysics Data System (ADS)

    Pallecchi, Ilaria; Caglieris, Federico; Putti, Marina

    2016-07-01

    Herewith, we review the available experimental data of thermoelectric transport properties of iron-based superconductors and parent compounds. We discuss possible physical mechanisms into play in determining the Seebeck effect, from whence one can extract information about Fermi surface reconstruction and Lifshitz transitions, multiband character, coupling of charge carriers with spin excitations and its relevance in the unconventional superconducting pairing mechanism, nematicity, quantum critical fluctuations close to the optimal doping for superconductivity, correlation. Additional information is obtained from the analysis of the Nernst effect, whose enhancement in parent compounds must be related partially to multiband transport and low Fermi level, but mainly to the presence of Dirac cone bands at the Fermi level. In the superconducting compounds, large Nernst effect in the normal state is explained in terms of fluctuating precursors of the spin density wave state, while in the superconducting state it mirrors the usual vortex liquid dissipative regime. A comparison between the phenomenology of thermoelectric behavior of different families of iron-based superconductors and parent compounds allows to evidence the key differences and analogies, thus providing clues on the rich and complex physics of these fascinating unconventional superconductors.

  12. Ternary boride product and process

    NASA Technical Reports Server (NTRS)

    Clougherty, Edward V. (Inventor)

    1976-01-01

    A hard, tough, strong ceramic body is formed by hot pressing a mixture of a powdered metal and a powdered metal diboride. The metal employed is zirconium, titanium or hafnium and the diboride is the diboride of a different member of the same group of zirconium, titanium or hafnium to form a ternary composition. During hot pressing at temperatures above about 2,000.degree.F., a substantial proportion of acicular ternary monoboride is formed.

  13. Method of plasma etching GA-based compound semiconductors

    DOEpatents

    Qiu, Weibin; Goddard, Lynford L.

    2013-01-01

    A method of plasma etching Ga-based compound semiconductors includes providing a process chamber and a source electrode adjacent thereto. The chamber contains a Ga-based compound semiconductor sample in contact with a platen which is electrically connected to a first power supply, and the source electrode is electrically connected to a second power supply. SiCl.sub.4 and Ar gases are flowed into the chamber. RF power is supplied to the platen at a first power level, and RF power is supplied to the source electrode. A plasma is generated. Then, RF power is supplied to the platen at a second power level lower than the first power level and no greater than about 30 W. Regions of a surface of the sample adjacent to one or more masked portions of the surface are etched at a rate of no more than about 25 nm/min to create a substantially smooth etched surface.

  14. Synthesis, structural and fungicidal studies of hydrazone based coordination compounds

    NASA Astrophysics Data System (ADS)

    Sharma, Amit Kumar; Chandra, Sulekh

    2013-02-01

    The coordination compounds of the Co(II), Ni(II) and Cu(II) metal ions derived from imine based ligand, benzil bis(carbohydarzone) were structurally and pharmaceutically studied. The compounds have the general stoichiometry [M(L)]X2 and [Co(L)X2], where M = Ni(II) and Cu(II), and X=NO3- and Cl- ions. The analytical techniques like elemental analyses, molar conductance measurements, magnetic susceptibility measurements, IR, UV/Visible, NMR, ESI mass and EPR were used to study the compounds. The key IR bands, i.e., amide I, amide II and amide III stretching vibrations accounts for the tetradentate metal binding nature of the ligand. The electronic and EPR spectral results suggest the square planar Ni(II) and Cu(II) complexes (giso = 2.11-2.22) and tetragonal geometry Co(II) complexes (giso = 2.10-2.17). To explore the compounds in the biological field, they were examined against the opportunistic pathogens, i.e., Alternaria brassicae, Aspergillus niger and Fusarium oxysporum. The partial covalent character of metal-ligand bond is supported by the orbital reduction factor k (0.62-0.92) and nephalauxetic parameter β (0.55-0.57).

  15. Synthesis, structural and fungicidal studies of hydrazone based coordination compounds.

    PubMed

    Sharma, Amit Kumar; Chandra, Sulekh

    2013-02-15

    The coordination compounds of the Co(II), Ni(II) and Cu(II) metal ions derived from imine based ligand, benzil bis(carbohydarzone) were structurally and pharmaceutically studied. The compounds have the general stoichiometry [M(L)]X(2) and [Co(L)X(2)], where M=Ni(II) and Cu(II), and X=NO(3)(-) and Cl(-) ions. The analytical techniques like elemental analyses, molar conductance measurements, magnetic susceptibility measurements, IR, UV/Visible, NMR, ESI mass and EPR were used to study the compounds. The key IR bands, i.e., amide I, amide II and amide III stretching vibrations accounts for the tetradentate metal binding nature of the ligand. The electronic and EPR spectral results suggest the square planar Ni(II) and Cu(II) complexes (g(iso)=2.11-2.22) and tetragonal geometry Co(II) complexes (g(iso)=2.10-2.17). To explore the compounds in the biological field, they were examined against the opportunistic pathogens, i.e., Alternaria brassicae, Aspergillus niger and Fusarium oxysporum. The partial covalent character of metal-ligand bond is supported by the orbital reduction factor k (0.62-0.92) and nephalauxetic parameter β (0.55-0.57).

  16. Ternary fission of 466, 476 184X formed in U + U collisions

    NASA Astrophysics Data System (ADS)

    Karthikraj, C.; Subramanian, S.; Selvaraj, S.

    2016-06-01

    Recently, the very rare process of nuclear ternary fission has been of great interest in nuclear dynamics. Based on the statistical theory of fission, we discuss here the ternary-fission mass distribution of 466, 476 184X formed in low-energy U + U collisions for different heavy third fragments at T = 1 and 2MeV. The expected ternary configurations 208 Pb + 208 Pb + 50 Ca and 204 Hg + 204 Hg + 58 Cr are obtained from the ternary fission of 466 184X at T = 2 MeV. In addition, for both the systems, various possible ternary modes are listed for different heavy third fragments. Our results clearly indicate that the favored ternary configurations have either proton and/or neutron shell closure nucleus as one of their partners.

  17. DNA nanostructures based biosensor for the determination of aromatic compounds.

    PubMed

    Gayathri, S Baby; Kamaraj, P; Arthanareeswari, M; Devikala, S

    2015-10-15

    Graphite electrode was modified using multi-walled carbon nanotubes (MWCNT), chitosan (CS), glutaraldehyde (GTA) and DNA nanostructures (nsDNA). DNA nanostructures of 50 nm in size were produced from single DNA template sequence using a simple two step procedure and were confirmed using TEM and AFM analysis. The modified electrode was applied to the electrochemical detection of aromatic compounds using EIS. The modified electrode was characterized using differential pulse voltammetry (DPV), electrochemical impedance spectroscopy (EIS) and cyclic voltammetry (CV). For comparison, electrochemical results derived from single stranded (50 bp length) and double stranded (50 bp length) DNA based biosensors were used. The results indicate that the modified electrode prior to nsDNA immobilization provides a viable platform that effectively promotes electron transfer between nsDNA and the electrode. The mode of binding between the nsDNA and aromatic compounds was investigated using EIS, indicating that the dominant interaction is non-covalent. nsDNA based biosensor was observed to act as an efficient biosensor in selective and sensitive identification of aromatic compounds.

  18. Semiconductor metal oxide compounds based gas sensors: A literature review

    NASA Astrophysics Data System (ADS)

    Patil, Sunil Jagannath; Patil, Arun Vithal; Dighavkar, Chandrakant Govindrao; Thakare, Kashinath Shravan; Borase, Ratan Yadav; Nandre, Sachin Jayaram; Deshpande, Nishad Gopal; Ahire, Rajendra Ramdas

    2015-03-01

    This paper gives a statistical view about important contributions and advances on semiconductor metal oxide (SMO) compounds based gas sensors developed to detect the air pollutants such as liquefied petroleum gas (LPG), H2S, NH3, CO2, acetone, ethanol, other volatile compounds and hazardous gases. Moreover, it is revealed that the alloy/composite made up of SMO gas sensors show better gas response than their counterpart single component gas sensors, i.e., they are found to enhance the 4S characteristics namely speed, sensitivity, selectivity and stability. Improvement of such types of sensors used for detection of various air pollutants, which are reported in last two decades, is highlighted herein.

  19. Thermoelectric power factor of ternary single-crystalline Sb2Te3- and Bi2Te3-based nanowires.

    PubMed

    Bäßler, Svenja; Böhnert, Tim; Gooth, Johannes; Schumacher, Christian; Pippel, Eckhard; Nielsch, Kornelius

    2013-12-13

    Nanowires of bismuth antimony telluride and bismuth telluride selenide (Bi15Sb29Te56 and Bi38Te55Se7) were grown by template-based pulsed electrodeposition. The composition and the crystallinity of the nanowires were determined by high-resolution transmission electron microscopy. The thermoelectric properties (Seebeck coefficient and electrical conductivity) of single p- and n-type nanowires, with diameter 80 nm and 200 nm, respectively, were determined as a function of temperature before and during heating in a helium atmosphere up to 300 K along the growth direction of the nanowires. After additional annealing in a tellurium atmosphere at 525 K, significantly enhanced transport properties are observed. Bulk-like power factors are achieved. In Bi38Te55Se7 nanowires, the Seebeck coefficients increase to -115 μV K(-1) and the thermoelectric power factors increase to 2820 μW K(-2) m(-1) at room temperature. In Bi15Sb29Te56 nanowires, Seebeck coefficients of up to S = +156 μV K(-1) and power factors of up to 1750 μW K(-2) m(-1) are obtained at room temperature.

  20. Ternary oxovanadium(IV) complexes of ONO-donor Schiff base and polypyridyl derivatives as protein tyrosine phosphatase inhibitors: synthesis, characterization, and biological activities.

    PubMed

    Yuan, Caixia; Lu, Liping; Gao, Xiaoli; Wu, Yanbo; Guo, Maolin; Li, Ying; Fu, Xueqi; Zhu, Miaoli

    2009-08-01

    A series of oxovanadium complexes with mixed ligands, a tridentate ONO-donor Schiff base ligand [viz., salicylidene anthranilic acid (SAA)], and a bidentate NN ligand [viz., 2,2'-bipyridine (bpy), 1,10-phenanthroline (phen), dipyrido[3,2-d:2',3'-f]quinoxaline (dpq), dipyrido[3,2-a:2',3'-c]phenazine (dppz), or 7-methyldipyrido[3,2-a:2',3'-c]phenazine (dppm)], have been synthesized and characterized by elemental analysis, electrospray ionization mass spectrometry, UV-vis spectroscopy, Fourier transform IR spectroscopy, EPR spectroscopy, and X-ray crystallography. Crystal structures of both complexes, [V(IV)O(SAA)(bpy)].0.25bpy and [V(IV)O(SAA)(phen)].0.33H(2)O, reveal that oxovanadium(IV) is coordinated with one nitrogen and two oxygen atoms from the Schiff base and two nitrogen atoms from the bidentate planar ligands, in a distorted octahedral geometry (VO(3)N(3)). The oxidation state of V(IV) with d(1) configuration was confirmed by EPR spectroscopy. The speciation of VO-SAA-bpy in aqueous solution was investigated by potentiomtreic pH titrations, and the results revealed that the main species are two ternary complexes at a pH range of 7.0-7.4, and one is the isolated crystalline complex. The complexes have been found to be potent inhibitors against human protein tyrosine phosphatase 1B (PTP1B) (IC(50) approximately 30-61 nM), T-cell protein tyrosine phosphatase (TCPTP), and Src homology phosphatase 1 (SHP-1) in vitro. Interestingly, the [V(IV)O(SAA)(bpy)] complex selectively inhibits PTP1B over the other two phosphatases (approximate ninefold selectivity against SHP-1 and about twofold selectivity against TCPTP). Kinetics assays suggest that the complexes inhibit PTP1B in a competitive and reversible manner. These suggest that the complexes may be promising candidates as novel antidiabetic agents. PMID:19290551

  1. Compound fault diagnosis of gearboxes based on GFT component extraction

    NASA Astrophysics Data System (ADS)

    Ou, Lu; Yu, Dejie

    2016-11-01

    Compound fault diagnosis of gearboxes is of great importance to the long-term safe operation of rotating machines, and the key is to separate different fault components. In this paper, the path graph is introduced into the vibration signal analysis and the graph Fourier transform (GFT) of vibration signals are investigated from the graph spectrum domain. To better extract the fault components in gearboxes, a new adjacency weight matrix is defined and then the GFT of simulation signals of the gear and the bearing with localized faults are analyzed. Further, since the GFT graph spectrum of the gear fault component and the bearing fault component are mainly distributed in the low-order region and the high-order region, respectively, a novel method for the compound fault diagnosis of gearboxes based on GFT component extraction is proposed. In this method, the nonzero ratios, which are introduced to analyze the eigenvectors auxiliary, and the GFT of a gearbox vibration signal, are firstly calculated. Then, the order thresholds for reconstructed fault components are determined and the fault components are extracted. Finally, the Hilbert demodulation analyses are conducted. According to the envelope spectra of the fault components, the faults of the gear and the bearing can be diagnosed respectively. The performance of the proposed method is validated by the simulation data and the experiment signals from a gearbox with compound faults.

  2. Affinity Adsorbents Based on Carriers Activated by Epoxy-compounds

    NASA Astrophysics Data System (ADS)

    Klyashchitskii, B. A.; Kuznetsov, P. V.

    1984-10-01

    The review is devoted to the synthesis and applications of affinity adsorbents based on carriers activated by epoxy-compounds. The methods for the introduction of epoxy-groups into carriers of different chemical types are discussed and conditions for the immobilisation of three-dimensional spacers and low-molecular-weight and polymeric ligands on carriers containing epoxy-groups are considered. Data are presented on the properties and applications of adsorbents of this type in affinity chromatography. The bibliography includes 144 references.

  3. New real ternary and pseudoternary phases in the Li-Au-In system

    SciTech Connect

    Dmytriv, G.S.; Pavlyuk, V.V.; Pauly, H.; Eckert, J.; Ehrenberg, H.

    2011-05-15

    Two real ternary lithium gold indides LiAu{sub 2}In and Li{sub 280}Au{sub 22}In{sub 130} (Li{sub 0.65}Au{sub 0.05}In{sub 0.30}) were found in the Li-Au-In system. They are isostructural to the respective Ag-alloys. LiAu{sub 2}In crystallizes in the MnCu{sub 2}Al-type structure (Fm-3m, Heusler phase, a=6.4982(8) A, based on single crystal XRD-data) and Li{sub 280}Au{sub 22}In{sub 130} in the Li{sub 278}Ag{sub 40}In{sub 114}-type structure (F-43m, a=19.9970(2) A, based on powder XRD-data). The analogy of the two ternary systems Li-Au-In and Li-Ag-In is additionally reaffirmed by the wide homogeneity range of the pseudoternary solid solution with NaTl-type structure (Zintl phase),which expands not only in the direction of the quasibinary cut Li(Au{sub x}In{sub 1-x}) with 0{<=}x{<=}0.5, but also into the directions of both higher and lower Li-concentrations. -- Graphical abstract: Two real ternary compounds (1: Heusler phase, 2: n=6 variant of a cubic nxnxn W-type superstructure) together with one pseudoternary compound (3: Zintl phase with its broad homogeneity range). Display Omitted Highlights: {yields} 'Real' ternary phases were found in the Li-Au-In systems: LiAu{sub 2}In and Li{sub 280}Au{sub 22}In{sub 130}. {yields} The homogeneity range of 'pseudoternary' Li(Au{sub x}In{sub 1-x}) extends to the binary phase x=0. {yields} The three-element sets, both Li, Au, In and Li, Ag, In, are compound formers*. (*in the definition of Villars et al., J. Alloys Compd. 317-318, 2001, 26).

  4. Ternary oxovanadium(IV) complexes with amino acid-Schiff base and polypyridyl derivatives: synthesis, characterization, and protein tyrosine phosphatase 1B inhibition.

    PubMed

    Lu, Liping; Yue, Jinjun; Yuan, Caixia; Zhu, Miaoli; Han, Hong; Liu, Zhiwei; Guo, Maolin

    2011-10-01

    To investigate the structure-activity relationship of vanadium complexes in inhibiting protein tyrosine phosphatase1B (PTP1B), eight mixed-ligand oxovanadium(IV) complexes, [V(IV)O(SalAla)(NN)] (H(2)SalAla for salicylidene alanine, NN for N,N'-donor heterocyclic base, namely, 2,2'-bipyridine (bpy, 1), 1,10-phenanthroline (phen, 2), dipyrido[3,2-d:2',3'-f]quinoxaline (dpq, 3), dipyrido[3,2-a:2',3'-c]phenazine (dppz, 4)), [V(IV)O(SalLys)(dpq)] (5), [V(IV)O(SalLys)(dppz)] (6), [V(IV)O(SalAsp)(dppz)], (7) and [V(IV)O(SalTrp)(dppz)] (8)), of which 3-8 are new, have been prepared and characterized by elemental analysis, infrared, UV-visible, electrospray ionization mass spectrometry and conductivity. The molar conductance data confirmed the non-electrolytic nature of the complexes in DMSO solution. The coordination in [V(IV)O (SalAla)(phen)] (2) was confirmed by X-ray crystal structure analysis. The oxidation state of V(IV) with d(1) configuration in 2 was confirmed by EPR. The speciation of VO-SalAla-phen in aqueous solution was investigated by potentiometric pH titrations. The results indicate that the main species are two ternary complexes at the pH range 7.0-7.4. Biochemical assays demonstrate that the mixed-ligand oxovanadium(IV) complexes are potent inhibitors of PTP1B with IC(50) values in the range of 62-597nM, approximately 3-10 fold weaker in potency than those of similar mixed-ligand oxovanadium(IV) complexes of salicylidene anthranilic acid (SAA) derivative with polypyridyl ligands, except complex 8, which exhibits comparable or better inhibition activity than those of the mixed-ligand oxovanadium(IV) complexes of SAA derivative with polypyridyl ligands. The results demonstrate that the structures of vanadium complexes influence the PTP1B inhibition activity. Kinetics assays reveal that complex 2 inhibits PTP1B in a competitive manner.

  5. Structure-based Drug Screening and Ligand-Based Drug Screening Toward Protein-Compound Network

    NASA Astrophysics Data System (ADS)

    Fukunishi, Yoshifumi

    2007-12-01

    We developed two new methods to improve the accuracy of molecular interaction data using a protein-compound affinity matrix calculated by a protein-compound docking software. One method is a structure-based in silico drug screening method and another method is a ligand-based in silico drug screening method. These methods were applied to enhance the database enrichment of in silico drug screening and in silico target protein screening.

  6. Electrochemical properties of copper-based compounds with polyanion frameworks

    NASA Astrophysics Data System (ADS)

    Mizuno, Yoshifumi; Hata, Shoma; Suzuki, Kota; Hirayama, Masaaki; Kanno, Ryoji

    2016-03-01

    The copper-based polyanion compounds Li6CuB4O10 and Li2CuP2O7 were synthesized using a conventional solid-state reaction, and their electrochemical properties were determined. Li6CuB4O10 showed reversible capacity of 340 mA g-1 at the first discharge-charge process, while Li2CuP2O7 showed large irreversible capacity and thus low charge capacity. Ex situ X-ray diffraction (XRD) and X-ray absorption near edge structure (XANES) measurements revealed that the electrochemical Li+ intercalation/deintercalation reaction in Li6CuB4O10 occurred via reversible Cu2+/Cu+ reduction/oxidation reaction. These differences in their discharge/charge mechanisms are discussed based on the strength of the Cu-O covalency via their inductive effects.

  7. An approach to accidents modeling based on compounds road environments.

    PubMed

    Fernandes, Ana; Neves, Jose

    2013-04-01

    The most common approach to study the influence of certain road features on accidents has been the consideration of uniform road segments characterized by a unique feature. However, when an accident is related to the road infrastructure, its cause is usually not a single characteristic but rather a complex combination of several characteristics. The main objective of this paper is to describe a methodology developed in order to consider the road as a complete environment by using compound road environments, overcoming the limitations inherented in considering only uniform road segments. The methodology consists of: dividing a sample of roads into segments; grouping them into quite homogeneous road environments using cluster analysis; and identifying the influence of skid resistance and texture depth on road accidents in each environment by using generalized linear models. The application of this methodology is demonstrated for eight roads. Based on real data from accidents and road characteristics, three compound road environments were established where the pavement surface properties significantly influence the occurrence of accidents. Results have showed clearly that road environments where braking maneuvers are more common or those with small radii of curvature and high speeds require higher skid resistance and texture depth as an important contribution to the accident prevention. PMID:23376544

  8. Ternary transition metal phosphides: High-temperature superconductors

    PubMed Central

    Barz, H.; Ku, H. C.; Meisner, G. P.; Fisk, Z.; Matthias, B. T.

    1980-01-01

    Two systems of ternary transition metal phosphides with the ordered Fe2P-type hexagonal structure are reported. They have the general formula MRuP and MOsP, in which M can be Ti, Zr, or Hf. An onset of the superconducting transition temperature as high as 13.0 K is reported for the ZrRuP compound. PMID:16592838

  9. Interfacial adsorption in ternary alloys

    SciTech Connect

    Huang, C.; Cruz, M.O. de la; Voorhees, P.W.

    1999-11-26

    Interfaces of A-B-C ternary alloys decomposed into two and three phases are studied. The effect of the gradient energy coefficients {bar {kappa}}{sub II}, I = A, B, C, on the interface composition profiles of ternary alloys is examined. The adsorption of component C in ternary alloys is obtained numerically by finding steady-state solutions of the nonlinear Cahn-Hilliard equations and by solving the two Euler-Lagrange equations resulting from minimizing the interfacial energy, and analytically near the critical point. It is found that the solutions from both numerical methods are identical for a two-phase system. In symmetric ternary systems (equal interaction energy between each pair of components) with a minority component C, the gradient energy coefficient of C, {bar {kappa}}{sub CC}, can have a very strong influence on the degree of adsorption. In the {alpha} and {beta} two-phase regions, where {alpha} and {beta} are the phases rich in the majority components A and B, respectively, as {bar {kappa}}{sub CC} increases, the adsorption of the minority component C in the {alpha} and {beta} interfaces decreases. Near a critical point, however, the degree of adsorption of minority component C is independent of the gradient energy coefficient.

  10. Statistics of Interatomic Ni-Ni Bonds in Ni-BASED Ternary Solid Solutions with Non-Magnetic Elements and Their Magnetic Behavior

    NASA Astrophysics Data System (ADS)

    Cosma, I.; Culea, E.; Fechete, R.; NicoarǍ, S.

    The drop of ferromagnetic moment in the ternary solid solutions Ni1-x-yCuxDy, (D = Zn, Si, Au, Al) is analyzed in terms of the statistical model of the environment-dependent moments. This probabilistic model shows that the disappearing of one Ni atom ferromagnetic moment can be assigned to the replacement of at least four Ni-Ni bindings, out of twelve, in pure nickel. This paper aims at discussing all these features that, from the point of view of macroscopic equilibrium states, are related to the distribution of local bonds, provided by the peripheral electrons of the substitute atoms dissolved in the Ni matrix.

  11. 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.

  12. Mg-based compounds for hydrogen and energy storage

    NASA Astrophysics Data System (ADS)

    Crivello, J.-C.; Denys, R. V.; Dornheim, M.; Felderhoff, M.; Grant, D. M.; Huot, J.; Jensen, T. R.; de Jongh, P.; Latroche, M.; Walker, G. S.; Webb, C. J.; Yartys, V. A.

    2016-02-01

    Magnesium-based alloys attract significant interest as cost-efficient hydrogen storage materials allowing the combination of high gravimetric storage capacity of hydrogen with fast rates of hydrogen uptake and release and pronounced destabilization of the metal-hydrogen bonding in comparison with binary Mg-H systems. In this review, various groups of magnesium compounds are considered, including (1) RE-Mg-Ni hydrides (RE = La, Pr, Nd); (2) Mg alloys with p-elements (X = Si, Ge, Sn, and Al); and (3) magnesium alloys with d-elements (Ti, Fe, Co, Ni, Cu, Zn, Pd). The hydrogenation-disproportionation-desorption-recombination process in the Mg-based alloys (LaMg12, LaMg11Ni) and unusually high-pressure hydrides synthesized at pressures exceeding 100 MPa (MgNi2H3) and stabilized by Ni-H bonding are also discussed. The paper reviews interrelations between the properties of the Mg-based hydrides and p- T conditions of the metal-hydrogen interactions, chemical composition of the initial alloys, their crystal structures, and microstructural state.

  13. Ternary rare earth-lanthanide sulfides. [Re = Eu, Sm or Yb

    DOEpatents

    Takeshita, Takuo; Gschneidner, K.A. Jr.; Beaudry, B.J.

    1986-03-06

    Disclosed is a new ternary rare earth sulfur compound having the formula La/sub 3-x/M/sub x/S/sub 4/, where M is europium, samarium, or ytterbium, with x = 0.15 to 0.8. The compound has good high-temperature thermoelectric properties and exhibits long-term structural stability up to 1000/sup 0/C.

  14. Fabrication of porous ethyl cellulose microspheres based on the acetone-glycerin-water ternary system: Controlling porosity via the solvent-removal mode.

    PubMed

    Murakami, Masahiro; Matsumoto, Akihiro; Watanabe, Chie; Kurumado, Yu; Takama, Masashi

    2015-08-01

    Porous ethyl cellulose (EC) microspheres were prepared from the acetone-glycerin-water ternary system using an oil/water (O/W)-type emulsion solvent extraction method. The O/ W type emulsion was prepared using acetone dissolved ethyl cellulose as an oil phase and aqueous glycerin as a water phase. The effects of the different solvent extraction modes on the porosity of the microspheres were investigated. The specific surface area of the porous EC microspheres was estimated by the gas adsorption method. When the solvent was extracted rapidly by mixing the emulsion with water instantaneously, porous EC microspheres with a maximum specific surface area of 40.7±2.1 m2/g were obtained. On the other hand, when water was added gradually to the emulsion, the specific surface area of the fabricated microspheres decreased rapidly with an increase in the infusion period, with the area being 25-45% of the maximum value. The results of an analysis of the ternary phase diagram of the system suggested that the penetration of water and glycerin from the continuous phase to the dispersed phase before solidification affected the porosity of the fabricated EC microspheres.

  15. Synthesis and characterization of (Ni1-xCox)Se2 based ternary selenides as electrocatalyst for triiodide reduction in dye-sensitized solar cells

    NASA Astrophysics Data System (ADS)

    Theerthagiri, J.; Senthil, R. A.; Buraidah, M. H.; Raghavender, M.; Madhavan, J.; Arof, A. K.

    2016-06-01

    Ternary metal selenides of (Ni1-xCox)Se2 with 0≤x≤1 were synthesized by using one-step hydrothermal reduction route. The synthesized metal selenides were utilized as an efficient, low-cost platinum free counter electrode for dye-sensitized solar cells. The cyclic voltammetry and electrochemical impedance spectroscopy studies revealed that the Ni0.5Co0.5Se2 counter electrode exhibited higher electrocatalytic activity and lower charge transfer resistance at the counter electrode/electrolyte interface than the other compositions for reduction of triiodide to iodide. Ternary selenides of Ni0.5Co0.5Se2 offer a synergistic effect to the electrocatalytic activity for the reduction of triiodide that might be due to an increase in active catalytic sites and small charge transfer resistance. The DSSC with Ni0.5Co0.5Se2 counter electrode achieved a high power conversion efficiency of 6.02%, which is comparable with that of conventional platinum counter electrode (6.11%). This present investigation demonstrates the potential application of Ni0.5Co0.5Se2 as counter electrode in dye-sensitized solar cells.

  16. Predicting carcinogenicity of organic compounds based on CPDB.

    PubMed

    Wu, Xiuchao; Zhang, Qingzhu; Wang, Hui; Hu, Jingtian

    2015-11-01

    Cancer is a major killer of human health and predictions for the carcinogenicity of chemicals are of great importance. In this article, predictive models for the carcinogenicity of organic compounds using QSAR methods for rats and mice were developed based on the data from CPDB. The models was developed based on the data of specific target site liver and classified according to sex of rats and mice. Meanwhile, models were also classified according to whether there is a ring in the molecular structure in order to reduce the diversity of molecular structure. Therefore, eight local models were developed in the final. Taking into account the complexity of carcinogenesis and in order to obtain as much information, DRAGON descriptors were selected as the variables used to develop models. Fitting ability, robustness and predictive power of the models were assessed according to the OECD principles. The external predictive coefficients for validation sets of each model were in the range of 0.711-0.906, and for the whole data in each model were all greater than 0.8, which represents that all models have good predictivity. In order to study the mechanism of carcinogenesis, standardized regression coefficients were calculated for all predictor variables. In addition, the effect of animal sex on carcinogenesis was compared and a trend that female showed stronger tolerance for cancerogen than male in both species was appeared. PMID:26070146

  17. Particular features of ternary fission induced by polarized neutrons in the major actinides U,235233 and Pu,241239

    NASA Astrophysics Data System (ADS)

    Gagarski, A.; Gönnenwein, F.; Guseva, I.; Jesinger, P.; Kopatch, Yu.; Kuzmina, T.; Lelièvre-Berna, E.; Mutterer, M.; Nesvizhevsky, V.; Petrov, G.; Soldner, T.; Tiourine, G.; Trzaska, W. H.; Zavarukhina, T.

    2016-05-01

    Ternary fission in (n ,f ) reactions was studied with polarized neutrons for the isotopes U,235233 and Pu,241239. A cold longitudinally polarized neutron beam was available at the High Flux Reactor of the Institut Laue-Langevin in Grenoble, France. The beam was hitting the fissile targets mounted at the center of a reaction chamber. Detectors for fission fragments and ternary particles were installed in a plane perpendicular to the beam. In earlier work it was discovered that the angular correlations between neutron spin and the momenta of fragments and ternary particles were very different for 233U or 235U. These correlations could now be shown to be simultaneously present in all of the above major actinides though with different weights. For one of the correlations it was observed that up to scission the compound nucleus is rotating with the axis of rotation parallel to the neutron beam polarization. Entrained by the fragments also the trajectories of ternary particles are turned away albeit by a smaller angle. The difference in turning angles becomes observable upon reversing the sense of rotation by flipping neutron spin. All turning angles are smaller than 1∘. The phenomenon was called the ROT effect. As a distinct second phenomenon it was found that for fission induced by polarized neutrons an asymmetry in the emission probability of ternary particles relative to a plane formed by fragment momentum and neutron spin appears. The asymmetry is attributed to the Coriolis force present in the nucleus while it is rotating up to scission. The size of the asymmetry is typically 10-3. This asymmetry was termed the TRI effect. The interpretation of both effects is based on the transition state model. Both effects are shown to be steered by the properties of the collective (J ,K ) transition states which are specific for any of the reactions studied. The study of asymmetries of ternary particle emission in fission induced by slow polarized neutrons provides a new

  18. Adiabatic pipelining: a key to ternary computing with quantum dots.

    PubMed

    Pečar, P; Ramšak, A; Zimic, N; Mraz, M; Lebar Bajec, I

    2008-12-10

    The quantum-dot cellular automaton (QCA), a processing platform based on interacting quantum dots, was introduced by Lent in the mid-1990s. What followed was an exhilarating period with the development of the line, the functionally complete set of logic functions, as well as more complex processing structures, however all in the realm of binary logic. Regardless of these achievements, it has to be acknowledged that the use of binary logic is in computing systems mainly the end result of the technological limitations, which the designers had to cope with in the early days of their design. The first advancement of QCAs to multi-valued (ternary) processing was performed by Lebar Bajec et al, with the argument that processing platforms of the future should not disregard the clear advantages of multi-valued logic. Some of the elementary ternary QCAs, necessary for the construction of more complex processing entities, however, lead to a remarkable increase in size when compared to their binary counterparts. This somewhat negates the advantages gained by entering the ternary computing domain. As it turned out, even the binary QCA had its initial hiccups, which have been solved by the introduction of adiabatic switching and the application of adiabatic pipeline approaches. We present here a study that introduces adiabatic switching into the ternary QCA and employs the adiabatic pipeline approach to successfully solve the issues of elementary ternary QCAs. What is more, the ternary QCAs presented here are sizewise comparable to binary QCAs. This in our view might serve towards their faster adoption.

  19. A Simple Refraction Experiment for Probing Diffusion in Ternary Mixtures

    ERIC Educational Resources Information Center

    Coutinho, Cecil A.; Mankidy, Bijith D.; Gupta, Vinay K.

    2010-01-01

    Diffusion is a fundamental phenomenon that is vital in many chemical processes such as mass transport in living cells, corrosion, and separations. We describe a simple undergraduate-level experiment based on Weiner's Method to probe diffusion in a ternary aqueous mixture of small molecular-weight molecules. As an illustration, the experiment…

  20. Application of Analytic Geometry to Ternary and Quaternary Diagrams.

    ERIC Educational Resources Information Center

    MacCarthy, Patrick

    1986-01-01

    Advantages of representing ternary and quaternary composition diagrams by means of rectangular coordinates were pointed out in a previous paper (EJ 288 693). A further advantage of that approach is that analytic geometry, based on rectangular coordinates, is directly applicable as demonstrated by the examples presented. (JN)

  1. High Curie temperature of Ce-Fe-Si compounds with ThMn12 structure

    SciTech Connect

    Zhou, C; Pinkerton, FE; Herbst, JF

    2015-01-15

    We report the discovery of ternary CeFe(12-x)Si(x)compounds possessing the ThMn12 structure. The samples were prepared by melt spinning followed by annealing. In contrast to other known Ce Fe-based binary and ternary compounds, CeFe12-xSix compounds exhibit exceptionally high Curie temperatures whose values increase with added Si substitution. The highest T. = 583 K in CeFe10Si2 rivals that of the well-established Nd2Fe14B compound. We ascribe the T-c behavior to a combination of Si-induced 3d band structure changes and partial Ce3+ stabilization. (C) 2014 Published by Elsevier Ltd.

  2. Electrochemical Fabrication and Characterization of Corrosion-Resistant, Ternary, Lead-Based Alloys as a New Material for Steel Surface Protection

    NASA Astrophysics Data System (ADS)

    Aliyev, A. Sh.; Tahirli, H. M.; Elrouby, Mahmoud; Soltanova, N. Sh.; Tagiev, D. B.

    2016-06-01

    This article presents the study of the synthesis of the ternary Pb-Sb-Te alloy on the stainless steel substrate via electrochemical method. The corrosion resistance of the electrodeposited alloy has been investigated via subjecting the electro-synthesized alloy to a corrosive medium containing sulfide ions; this medium is similar to the petroleum refining environment. The resulting film of the electrodeposited alloy was analyzed by the scanning electron microscope, energy-dispersive X-ray analysis, and X-ray diffraction to determine the morphology and the phase structure of the electrodeposited film. It was found that the electrodeposited Pb-Sb-Te alloy thin film is a multiphase composition. The obtained data reveal that the most corrosion-resistant phase is the PbSb2Te4 alloy.

  3. Formation of a Ternary Complex for Selenocysteine Biosynthesis in Bacteria.

    PubMed

    Silva, Ivan R; Serrão, Vitor H B; Manzine, Livia R; Faim, Lívia M; da Silva, Marco T A; Makki, Raphaela; Saidemberg, Daniel M; Cornélio, Marinônio L; Palma, Mário S; Thiemann, Otavio H

    2015-12-01

    The synthesis of selenocysteine-containing proteins (selenoproteins) involves the interaction of selenocysteine synthase (SelA), tRNA (tRNA(Sec)), selenophosphate synthetase (SelD, SPS), a specific elongation factor (SelB), and a specific mRNA sequence known as selenocysteine insertion sequence (SECIS). Because selenium compounds are highly toxic in the cellular environment, the association of selenium with proteins throughout its metabolism is essential for cell survival. In this study, we demonstrate the interaction of SPS with the SelA-tRNA(Sec) complex, resulting in a 1.3-MDa ternary complex of 27.0 ± 0.5 nm in diameter and 4.02 ± 0.05 nm in height. To assemble the ternary complex, SPS undergoes a conformational change. We demonstrated that the glycine-rich N-terminal region of SPS is crucial for the SelA-tRNA(Sec)-SPS interaction and selenoprotein biosynthesis, as revealed by functional complementation experiments. Taken together, our results provide new insights into selenoprotein biosynthesis, demonstrating for the first time the formation of the functional ternary SelA-tRNA(Sec)-SPS complex. We propose that this complex is necessary for proper selenocysteine synthesis and may be involved in avoiding the cellular toxicity of selenium compounds. PMID:26378233

  4. Formation of a Ternary Complex for Selenocysteine Biosynthesis in Bacteria.

    PubMed

    Silva, Ivan R; Serrão, Vitor H B; Manzine, Livia R; Faim, Lívia M; da Silva, Marco T A; Makki, Raphaela; Saidemberg, Daniel M; Cornélio, Marinônio L; Palma, Mário S; Thiemann, Otavio H

    2015-12-01

    The synthesis of selenocysteine-containing proteins (selenoproteins) involves the interaction of selenocysteine synthase (SelA), tRNA (tRNA(Sec)), selenophosphate synthetase (SelD, SPS), a specific elongation factor (SelB), and a specific mRNA sequence known as selenocysteine insertion sequence (SECIS). Because selenium compounds are highly toxic in the cellular environment, the association of selenium with proteins throughout its metabolism is essential for cell survival. In this study, we demonstrate the interaction of SPS with the SelA-tRNA(Sec) complex, resulting in a 1.3-MDa ternary complex of 27.0 ± 0.5 nm in diameter and 4.02 ± 0.05 nm in height. To assemble the ternary complex, SPS undergoes a conformational change. We demonstrated that the glycine-rich N-terminal region of SPS is crucial for the SelA-tRNA(Sec)-SPS interaction and selenoprotein biosynthesis, as revealed by functional complementation experiments. Taken together, our results provide new insights into selenoprotein biosynthesis, demonstrating for the first time the formation of the functional ternary SelA-tRNA(Sec)-SPS complex. We propose that this complex is necessary for proper selenocysteine synthesis and may be involved in avoiding the cellular toxicity of selenium compounds.

  5. Synthesis, characterization, and antitumor activity of three ternary dinuclear copper (II) complexes with a reduced Schiff base ligand and diimine coligands in vitro and in vivo.

    PubMed

    Jia, Lei; Xu, Jun; Zhao, Xiaolei; Shen, Shanshan; Zhou, Tao; Xu, Zhouqing; Zhu, Taofeng; Chen, Ruhua; Ma, Tieliang; Xie, Jing; Dong, Kun; Huang, Jiancui

    2016-06-01

    Three ternary copper (II) complexes containing 1,10-phenanthroline (phen, 1), dipyrido[3,2-d:2',3'-f]quinoxaline (dpq, 2) and dipyrido[3,2-a:2',3'-c]phenazine (dppz, 3), with the formulation [Cu2(NCL)2(H4PASP)]·4.5H2O (1-3) (where NCL=the diimine coligand, H4PASP=N,N'-(p-xylylene)di-2-aminosuccinic acid), were isolated and characterized. The binding of these complexes with calf thymus DNA was studied using UV-visible absorption titration, emission, and circular dichroism spectroscopy, among other methods. The changes in physicochemical properties that occurred upon binding of these complexes with DNA indicate that binding occurs primarily through intercalative interactions. Human tumor cell lines HeLa, PC3, and HepG2 were treated with the copper(II) complexes in vitro and cell survival rate was assessed by 3-(4,5-dimethyl thiazol-2yl)-2,5-diphenyltetrazolium bromide (MTT) assay and crystal violet survival assay. Flow cytometry was performed on treated cells labeled with AnnexinV/Propidium Iodide staining to determine rates of apoptosis. Western blot was performed to determine the expression levels of the apoptotic markers p53, Bax, and Bcl-2. The complexes reduced cell viability and induced apoptosis in cells of human tumor cell lines in a dose-dependent manner. In addition, using a nude mouse xenograft model, we found that the three ternary copper (II) complexes inhibited human tumor cell growth in vivo. In conclusion, these novel synthetic copper complexes have profound antitumor effects on human tumor cells and are promising therapeutic agents for human tumors.

  6. Synthesis, characterization, and antitumor activity of three ternary dinuclear copper (II) complexes with a reduced Schiff base ligand and diimine coligands in vitro and in vivo.

    PubMed

    Jia, Lei; Xu, Jun; Zhao, Xiaolei; Shen, Shanshan; Zhou, Tao; Xu, Zhouqing; Zhu, Taofeng; Chen, Ruhua; Ma, Tieliang; Xie, Jing; Dong, Kun; Huang, Jiancui

    2016-06-01

    Three ternary copper (II) complexes containing 1,10-phenanthroline (phen, 1), dipyrido[3,2-d:2',3'-f]quinoxaline (dpq, 2) and dipyrido[3,2-a:2',3'-c]phenazine (dppz, 3), with the formulation [Cu2(NCL)2(H4PASP)]·4.5H2O (1-3) (where NCL=the diimine coligand, H4PASP=N,N'-(p-xylylene)di-2-aminosuccinic acid), were isolated and characterized. The binding of these complexes with calf thymus DNA was studied using UV-visible absorption titration, emission, and circular dichroism spectroscopy, among other methods. The changes in physicochemical properties that occurred upon binding of these complexes with DNA indicate that binding occurs primarily through intercalative interactions. Human tumor cell lines HeLa, PC3, and HepG2 were treated with the copper(II) complexes in vitro and cell survival rate was assessed by 3-(4,5-dimethyl thiazol-2yl)-2,5-diphenyltetrazolium bromide (MTT) assay and crystal violet survival assay. Flow cytometry was performed on treated cells labeled with AnnexinV/Propidium Iodide staining to determine rates of apoptosis. Western blot was performed to determine the expression levels of the apoptotic markers p53, Bax, and Bcl-2. The complexes reduced cell viability and induced apoptosis in cells of human tumor cell lines in a dose-dependent manner. In addition, using a nude mouse xenograft model, we found that the three ternary copper (II) complexes inhibited human tumor cell growth in vivo. In conclusion, these novel synthetic copper complexes have profound antitumor effects on human tumor cells and are promising therapeutic agents for human tumors. PMID:26974885

  7. Dynamic frailty models based on compound birth-death processes.

    PubMed

    Putter, Hein; van Houwelingen, Hans C

    2015-07-01

    Frailty models are used in survival analysis to model unobserved heterogeneity. They accommodate such heterogeneity by the inclusion of a random term, the frailty, which is assumed to multiply the hazard of a subject (individual frailty) or the hazards of all subjects in a cluster (shared frailty). Typically, the frailty term is assumed to be constant over time. This is a restrictive assumption and extensions to allow for time-varying or dynamic frailties are of interest. In this paper, we extend the auto-correlated frailty models of Henderson and Shimakura and of Fiocco, Putter and van Houwelingen, developed for longitudinal count data and discrete survival data, to continuous survival data. We present a rigorous construction of the frailty processes in continuous time based on compound birth-death processes. When the frailty processes are used as mixtures in models for survival data, we derive the marginal hazards and survival functions and the marginal bivariate survival functions and cross-ratio function. We derive distributional properties of the processes, conditional on observed data, and show how to obtain the maximum likelihood estimators of the parameters of the model using a (stochastic) expectation-maximization algorithm. The methods are applied to a publicly available data set.

  8. Acaricidal Activity of Eugenol Based Compounds against Scabies Mites

    PubMed Central

    Pasay, Cielo; Mounsey, Kate; Stevenson, Graeme; Davis, Rohan; Arlian, Larry; Morgan, Marjorie; Vyszenski-Moher, DiAnn; Andrews, Kathy; McCarthy, James

    2010-01-01

    Backgound Human scabies is a debilitating skin disease caused by the “itch mite” Sarcoptes scabiei. Ordinary scabies is commonly treated with topical creams such as permethrin, while crusted scabies is treated with topical creams in combination with oral ivermectin. Recent reports of acaricide tolerance in scabies endemic communities in Northern Australia have prompted efforts to better understand resistance mechanisms and to identify potential new acaricides. In this study, we screened three essential oils and four pure compounds based on eugenol for acaricidal properties. Methodology/Principal Findings Contact bioassays were performed using live permethrin-sensitive S. scabiei var suis mites harvested from pigs and permethrin-resistant S. scabiei var canis mites harvested from rabbits. Results of bioassays showed that clove oil was highly toxic against scabies mites. Nutmeg oil had moderate toxicity and ylang ylang oil was the least toxic. Eugenol, a major component of clove oil and its analogues –acetyleugenol and isoeugenol, demonstrated levels of toxicity comparable to benzyl benzoate, the positive control acaricide, killing mites within an hour of contact. Conclusions The acaricidal properties demonstrated by eugenol and its analogues show promise as leads for future development of alternative topical acaricides to treat scabies. PMID:20711455

  9. Symmetric weak ternary quantum homomorphic encryption schemes

    NASA Astrophysics Data System (ADS)

    Wang, Yuqi; She, Kun; Luo, Qingbin; Yang, Fan; Zhao, Chao

    2016-03-01

    Based on a ternary quantum logic circuit, four symmetric weak ternary quantum homomorphic encryption (QHE) schemes were proposed. First, for a one-qutrit rotation gate, a QHE scheme was constructed. Second, in view of the synthesis of a general 3 × 3 unitary transformation, another one-qutrit QHE scheme was proposed. Third, according to the one-qutrit scheme, the two-qutrit QHE scheme about generalized controlled X (GCX(m,n)) gate was constructed and further generalized to the n-qutrit unitary matrix case. Finally, the security of these schemes was analyzed in two respects. It can be concluded that the attacker can correctly guess the encryption key with a maximum probability pk = 1/33n, thus it can better protect the privacy of users’ data. Moreover, these schemes can be well integrated into the future quantum remote server architecture, and thus the computational security of the users’ private quantum information can be well protected in a distributed computing environment.

  10. 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.

  11. 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. PMID:24551517

  12. Fabrication and efficient visible light photocatalytic properties of novel zinc indium sulfide (ZnIn2S4) - graphitic carbon nitride (g-C3N4)/bismuth vanadate (BiVO4) nanorod-based ternary nanocomposites with enhanced charge separation via Z-scheme transfer.

    PubMed

    Jo, Wan-Kuen; Natarajan, Thillai Sivakumar

    2016-11-15

    Novel ZnIn2S4-g-C3N4/BiVO4 nanorod-based ternary nanocomposite photocatalysts with enhanced visible light absorption were synthesized and systematically characterized to confirm the formation of ZnIn2S4 marigold flowers, the layered structure of the g-C3N4, BiVO4 nanorods, and the formation of binary and ternary nanocomposites. The visible light absorption of BiVO4 was significantly improved after coupling with g-C3N4 and ZnIn2S4, which was confirmed by UV-visible diffuse reflectance spectroscopic analysis. Ternary ZnIn2S4-g-C3N4/BiVO4 nanocomposites exhibited excellent visible light photocatalytic decomposition efficiency (VL-PDE) when used for the degradation of congo red (CR) dye and metronidazole (MTZ) pharmaceutical, as well as excellent stability and reusability. The ternary 5%ZnIn2S4-50%-g-C3N4/BiVO4 nanocomposite showed higher VL-PDE for CR (81.5%) and MTZ (59%) degradation than the binary composites, g-C3N4 and BiVO4. Radical quenching experiments showed that h(+), OH, and O2(-) were the reactive radicals, validating that the Z-scheme charge carrier transfer mechanism was responsible for the enhanced VL-PDE of the ternary ZnIn2S4-g-C3N4/BiVO4 nanocomposites, which was further confirmed by photoluminescence analysis. Furthermore, kinetic studies showed that the degradation followed pseudo-first-order kinetics, and that the ternary photocatalysts could be reused up to three times with good stability. The enhanced visible light absorption, high surface area, high adsorption capacity, Z-scheme charge carrier transfer, and increased lifetime of photo-produced electron-hole pairs were responsible for the increased visible light photocatalytic decomposition efficiency.

  13. Recycling of gamma irradiated inner tubes in butyl based rubber compounds

    NASA Astrophysics Data System (ADS)

    Karaağaç, Bağdagül; Şen, Murat; Deniz, Veli; Güven, Olgun

    2007-12-01

    Recycling of gamma irradiated inner tubes made of butyl rubber in butyl based rubber compounds was studied. Gamma irradiated inner tube wastes and commercial butyl rubber crumbs devulcanized by conventional methods were replaced with butyl rubber up to 15 phr in the compound recipe. The rheological and mechanical properties and carbon black dispersion degree for both types of compounds were measured and then compared to those of virgin butyl rubber compound. It is well known that mechanical properties are deteriorated when rubber crumb is added to the virgin compound. The deterioration in the mechanical properties for the compounds prepared by recycling of irradiated inner tubes at 120 kGy is much lower than the compounds prepared by using commercial butyl crumbs. It has been observed that gamma irradiated used inner tubes were compatible with butyl rubber and could be recycled within butyl based rubber compounds.

  14. Metal biosorption equilibria in a ternary system

    SciTech Connect

    Chong, K.H.; Volesky, B.

    1996-03-20

    Equilibrium metal uptake performance of a biosorbent prepared from Ascophyllum nodosum seaweed biomass was studied using aqueous solutions containing copper, cadmium, and zinc ions in binary and ternary mixtures. Triangular equilibrium diagrams can graphically represent all the ternary equilibrium sorption data. Application of the multicomponent Langmuir model to describe the three-metal system revealed its nonideal characteristics, whereby the value of apparent dissociation constants for the respective metals differed for each system. This restricted the prediction of the ternary equilibria from the binary systems. However, some predictions of the ternary system behavior from the model were consistent with experimental data and with conclusions postulated from the three possible binary subsystems.

  15. Evaluation of ternary blended cements for use in transportation concrete structures

    NASA Astrophysics Data System (ADS)

    Gilliland, Amanda Louise

    designing ternary blended cements more acceptable by eliminating arbitrary limitations for supplementary cementitious materials (SCMs) use and changing to performance-based standards. Performance-based standards require trial batching of concrete mixture designs, which can be used to optimize ternary combinations of portland cement and SCMs. States should be aware of various SCMs that are appropriate for the project type and its environment.

  16. Phenyl boron-based compounds as anion receptors for non-aqueous battery electrolytes

    DOEpatents

    Lee, Hung Sui; Yang, Xiao-Qing; McBreen, James; Sun, Xuehui

    2002-01-01

    Novel fluorinated boronate-based compounds which act as anion receptors in non-aqueous battery electrolytes are provided. When added to non-aqueous battery electrolytes, the fluorinated boronate-based compounds of the invention enhance ionic conductivity and cation transference number of non-aqueous electrolytes. The fluorinated boronate-based anion receptors include different fluorinated alkyl and aryl groups.

  17. Interdiffusion in Ternary Magnesium Solid Solutions of Aluminum and Zinc

    DOE PAGESBeta

    Kammerer, Catherine; Kulkarni, Nagraj S; Warmack, Robert J Bruce; Sohn, Yong Ho

    2016-01-11

    Al and Zn are two of the most common alloying elements in commercial Mg alloys, which can improve the physical properties through solid solution strengthening and precipitation hardening. Diffusion plays a key role in the kinetics of these and other microstructural design relevant to Mg-alloy development. However, there is a lack of multicomponent diffusion data available for Mg alloys. Through solid-to-solid diffusion couples, diffusional interactions of Al and Zn in ternary Mg solid-solution at 400° and 450 °C were examined by an extension of the Boltzmann-Matano analysis based on Onsager s formalism. Concentration profiles of Mg-Al-Zn ternary alloys were determinedmore » by electron probe microanalysis, and analyzed to determine the ternary interdiffusion coefficients as a function of composition. Zn was determined to interdiffuse the fastest, followed by Mg and Al. Appreciable diffusional interactions among Mg, Al, and Zn were observed by variations in sign and magnitude of cross interdiffusion coefficients. In particular, Zn was found to significantly influence the interdiffusion of Mg and Al significantly: the and ternary cross interdiffusion coefficients were both negative, and large in magnitude, in comparison to and , respectively. Al and Mg were observed influence the interdiffusion of Mg and Al, respectively, with positive and interdiffusion coefficients, but their influence on the Zn interdiffusion was negligible.« less

  18. Polymer nanofibers: preserving nanomorphology in ternary blend organic photovoltaics.

    PubMed

    Salim, Teddy; Lek, Jun Yan; Bräuer, Björn; Fichou, Denis; Lam, Yeng Ming

    2014-11-21

    The morphology of donor-acceptor blends holds the key to good performance through the balancing of good exciton dissociation efficiency and interconnectivity for good charge collection. In this work, the good morphology is preserved in ternary blend systems through the use of poly(3-hexylthiophene) (P3HT) nanofibers. The iridium(III)-based metal complex is incorporated in P3HT-PCBM blends as a triplet exciton sensitizer in the bulk heterojunction (BHJ) organic photovoltaics (OPV). The devices using triplet-sensitized ternary blends of P3HT experience a significant degradation in performance, a tendency further aggravated by thermal treatment. This is due to disruption in the morphology thus affecting charge generation and collection. In order to overcome these morphological issues and to circumvent the restriction due to the crystallization of the polymers, here we demonstrate the use of pre-assembled nanofibers in these ternary blends. The concept of stabilizing the nanomorphology of the blend material through the use of nanofibers can also be applied to other ternary systems.

  19. Ternary diffusion path in terms of eigenvalues and eigenvectors

    NASA Astrophysics Data System (ADS)

    Ram-Mohan, L. R.; Dayananda, Mysore A.

    2016-04-01

    Based on the transfer matrix methodology, a new analysis is presented for the description of slopes of the ternary diffusion path for a solid-solid diffusion couple. Concentration profiles and diffusion paths for isothermal, ternary diffusion couples are examined in the context of eigenvalues and eigenvectors obtained from the diagonalisation of the ? ternary interdiffusion coefficients employed for their representation. New relations are derived relating the decoupled interdiffusion fluxes to combinations of concentration gradients through the major and minor eigenvalues, and the diffusion path becomes parallel to the major eigenvector at each path end. General expressions for the slope of the ternary diffusion path at any section of the couple are also derived in terms of eigenvalue and eigenvector parameters. Expressions for the path slope at the Matano plane involve only concentrations, major and minor eigenvalues and eigenvector parameters. New constraints relating the eigenvalues and the concentration gradients of the individual components are also presented at selected sections, where the diffusion path is parallel to the straight line joining the terminal composition points on an isotherm. Applications of the various relations are illustrated with the aid of a hypothetical couple and an experimental Cu-Ni-Zn diffusion couple.

  20. Synthesis of New 'Hybrid' Compounds Based on Benzofuroxans and Aminoalkylnaphthalimides.

    PubMed

    Chugunova, Elena; Mukhamatdinova, Rezeda; Sazykina, Marina; Dobrynin, Alexey; Sazykin, Ivan; Karpenko, Alexander; Mirina, Elena; Zhuravleva, Maria; Gavrilov, Nikolai; Karchava, Shorena; Burilov, Alexander

    2016-04-01

    Pathogenic bacteria and fungi eventually develop resistance to existing drugs, and therefore, we need constant development of new drugs. The research is aimed at addressing fundamental scientific problems-the search for new biologically active compounds among several benzofuroxan-containing 'hybrid' products. N-substituted naphthalimides were chosen as a second pharmacophore. Benzofuroxanes biological effects were studied by means of bacterial lux-biosensors. Compounds IIIa, IVa, IIIc, and IVc displayed more expressed bacteriotoxic action in comparison with the initial substances Ia-c and represent a certain interest for using as antibacterial substances. PMID:26575416

  1. Mixed ternary heterojunction solar cell

    DOEpatents

    Chen, Wen S.; Stewart, John M.

    1992-08-25

    A thin film heterojunction solar cell and a method of making it has a p-type layer of mixed ternary I-III-VI.sub.2 semiconductor material in contact with an n-type layer of mixed binary II-VI semiconductor material. The p-type semiconductor material includes a low resistivity copper-rich region adjacent the back metal contact of the cell and a composition gradient providing a minority carrier mirror that improves the photovoltaic performance of the cell. The p-type semiconductor material preferably is CuInGaSe.sub.2 or CuIn(SSe).sub.2.

  2. Magnetically separable ternary g-C3N4/Fe3O4/BiOI nanocomposites: Novel visible-light-driven photocatalysts based on graphitic carbon nitride.

    PubMed

    Mousavi, Mitra; Habibi-Yangjeh, Aziz

    2016-03-01

    The present work demonstrates preparation of magnetically separable ternary g-C3N4/Fe3O4/BiOI nanocomposites as novel visible-light-driven photocatalysts. The resultant samples were characterized using XRD, EDX, SEM, TEM, UV-Vis DRS, FT-IR, PL, BET, and VSM techniques. The results revealed that weight percent of BiOI has considerable effect on photodegradation of rhodamine B under visible-light irradiation. Among the prepared samples, the g-C3N4/Fe3O4/BiOI (20%) nanocomposite has the best photocatalytic activity. The activity of this nanocomposite is about 10, 22, and 21-fold higher than that of the g-C3N4 sample in degradation of rhodamine B, methylene blue, and methyl orange under the visible-light irradiation. The excellent activity of the magnetic nanocomposite was attributed to more harvesting of the visible-light irradiation and efficiently separation of the electron-hole pairs. More importantly, the nanocomposite was magnetically separated after five successive cycles. PMID:26669494

  3. Magnetically separable ternary g-C3N4/Fe3O4/BiOI nanocomposites: Novel visible-light-driven photocatalysts based on graphitic carbon nitride.

    PubMed

    Mousavi, Mitra; Habibi-Yangjeh, Aziz

    2016-03-01

    The present work demonstrates preparation of magnetically separable ternary g-C3N4/Fe3O4/BiOI nanocomposites as novel visible-light-driven photocatalysts. The resultant samples were characterized using XRD, EDX, SEM, TEM, UV-Vis DRS, FT-IR, PL, BET, and VSM techniques. The results revealed that weight percent of BiOI has considerable effect on photodegradation of rhodamine B under visible-light irradiation. Among the prepared samples, the g-C3N4/Fe3O4/BiOI (20%) nanocomposite has the best photocatalytic activity. The activity of this nanocomposite is about 10, 22, and 21-fold higher than that of the g-C3N4 sample in degradation of rhodamine B, methylene blue, and methyl orange under the visible-light irradiation. The excellent activity of the magnetic nanocomposite was attributed to more harvesting of the visible-light irradiation and efficiently separation of the electron-hole pairs. More importantly, the nanocomposite was magnetically separated after five successive cycles.

  4. Role of electron concentration in softening and hardening of ternary molybdenum alloys

    NASA Technical Reports Server (NTRS)

    Stephens, J. R.; Witzke, W. R.

    1975-01-01

    Effects of various combinations of hafnium, tantalum, rhenium, osmium, iridium, and platinum in ternary molybdenum alloys on alloy softening and hardening were determined. Hardness tests were conducted at four test temperatures over the temperature range 77 to 411 K. Results showed that hardness data for ternary molybdenum alloys could be correlated with anticipated results from binary data based upon expressions involving the number of s and d electrons contributed by the solute elements. The correlation indicated that electron concentration plays a dominant role in controlling the hardness of ternary molybdenum alloys.

  5. Ternary Blend Composed of Two Organic Donors and One Acceptor for Active Layer of High-Performance Organic Solar Cells.

    PubMed

    Lee, Jong Won; Choi, Yoon Suk; Ahn, Hyungju; Jo, Won Ho

    2016-05-01

    Ternary blends composed of two donor absorbers with complementary absorptions provide an opportunity to enhance the short-circuit current and thus the power conversion efficiency (PCE) of organic solar cells. In addition to complementary absorption of two donors, ternary blends may exhibit favorable morphology for high-performance solar cells when one chooses properly the donor pair. For this purpose, we develop a ternary blend with two donors (diketopyrrolopyrrole-based polymer (PTDPP2T) and small molecule ((TDPP)2Ph)) and one acceptor (PC71BM). The solar cell made of a ternary blend with 10 wt % (TDPP)2Ph exhibits higher PCE of 7.49% as compared with the solar cells with binary blends, PTDPP2T:PC71BM (6.58%) and (TDPP)2Ph:PC71BM (3.21%). The higher PCE of the ternary blend solar cell is attributed mainly to complementary absorption of two donors. However, a further increase in (TDPP)2Ph content in the ternary blend (>10 wt %) decreases the PCE. The ternary blend with 10 wt % (TDPP)2Ph exhibits well-developed morphology with narrow-sized fibrils while the blend with 15 wt % (TDPP)2Ph shows phase separation with large-sized domains, demonstrating that the phase morphology and compatibility of ternary blend are important factors to achieve a high-performance solar cell made of ternary blends.

  6. Inquiry-Based Instruction of Compound Microscopy Using Simulated Paleobiogeography

    ERIC Educational Resources Information Center

    Hodgson, Jay Y. S.; Mateer, Scott C.

    2015-01-01

    The compound microscope is an important tool in biology, and mastering it requires repetition. Unfortunately, introductory activities for students can be formulaic, and consequently, students are often unengaged and fail to develop the required experience to become proficient in microscopy. To engage students, increase repetition, and develop…

  7. Phase transformations in ternary monotectic aluminum alloys

    NASA Astrophysics Data System (ADS)

    Gröbner, Joachim; Schmid-Fetzer, Rainer

    2005-09-01

    Monotectic aluminum alloys are of interest for the development of new alloys for technological applications such as self-lubricating bearings. In contrast to the well-known binary phase diagrams, many of the ternary systems are not well established. Moreover, in a ternary monotectic alloy one may encounter the four-phase equilibrium L‧+L″+solid1+solid2, whereas in a binary system only a three-phase equilibrium L‧+L″+solid1 is possible. This opens a window for generating entirely new monotectic microstructures. The basis for such developments is the knowledge of the ternary phase diagrams and the conditions under which such four-phase reactions or different extensions of the binary monotectic reactions may form. This work presents a systematic classification of monotectic ternary aluminum alloys, illustrated by real systems. The study employs thermodynamic calculations of the ternary phase diagrams.

  8. Enhanced environmental detection of uranyl compounds based on luminescence characterization

    NASA Astrophysics Data System (ADS)

    Nelson, Jean Dennis

    Uranium (U) contamination can be introduced to the environment as a result of mining and manufacturing activities related to nuclear power, detonation of U-containing munitions (DoD), or nuclear weapons production/processing (DOE facilities). In oxidizing environments such as surface soils, U predominantly exists as U(VI), which is highly water soluble and very mobile in soils. U(VI) compounds typically contain the UO22+ group (uranyl compounds). The uniquely structured and long-lived green luminescence (fluorescence) of the uranyl ion (under UV radiation) has been studied and remained a strong topic of interest for two centuries. The presented research is distinct in its objective of improving capabilities for remotely sensing U contamination by understanding what environmental conditions are ideal for detection and need to be taken into consideration. Specific focuses include: (1) the accumulation and fluorescence enhancement of uranyl compounds at soil surfaces using distributed silica gel, and (2) environmental factors capable of influencing the luminescence response, directly or indirectly. In a complex environmental system, matrix effects co-exist from key soil parameters including moisture content (affected by evaporation, temperature and humidity), soil texture, pH, CEC, organic matter and iron content. Chapter 1 is a review of pertinent background information and provides justification for the selected key environmental parameters. Chapter 2 presents empirical investigations related to the fluorescence detection and characterization of uranyl compounds in soil and aqueous samples. An integrative experimental design was employed, testing different soils, generating steady-state fluorescence spectra, and building a comprehensive dataset which was then utilized to simultaneously test three hypotheses: The fluorescence detection of uranyl compounds is dependent upon (1) the key soil parameters, (2) the concentration of U contamination, and (3) time of analysis

  9. High efficiency polymer light-emitting diodes using ternary electron injection layers

    NASA Astrophysics Data System (ADS)

    Wen, Ten-Chin; Tsai, Kai-Wei; Jan, Jiun-Yun; Guo, Tzung-Fang

    2016-02-01

    The high efficiency of polymer light-emitting diodes (PLED) with ternary electron injection layers (EILs) including tetraoctylammonium bromide (TOAB), poly (vinylpyrrolidone) (PVP) and polyethylenimine (PEIE) to comprise PEIE-PVP-TOAB (E-P-T) EIL that has been achieved and well-studied via mixture design. In the unary system, TOAB can construct interfacial dipole via self-assembly crystallization atop various conjugated polymer surfaces to elevate the vacuum level of cathode. When employing three EILs as ternary system, the electrical property of PLED was further improved. The optimum luminescence efficiency respectively are 13.4 cd/A and 13.5 cd/A for T-P-D and E-P-T based PLED. In the ternary system (E-P-T), PEIE , PVP, and TOAB respectively provides electron injection, hole blocking, and polymer intersecting in the ternary based devices. The intersecting between PEIE and PVP by TOAB was evidenced by roughness change from AFM images.

  10. Pyridazine based scorpionate ligand in a copper boratrane compound.

    PubMed

    Nuss, Gernot; Saischek, Gerald; Harum, Bastian N; Volpe, Manuel; Belaj, Ferdinand; Mösch-Zanetti, Nadia C

    2011-12-19

    Reaction of potassium tris(mercapto-tert-butylpyridazinyl)borate K[Tn(tBu)] with copper(II) chloride in dichloromethane at room temperature led to the diamagnetic copper boratrane compound [Cu{B(Pn(tBu))(3)}Cl] (Pn = pyridazine-3-thionyl) (1) under activation of the B-H bond and formation of a Cu-B dative bond. In contrast to this, stirring of the same ligand with copper(I) chloride in tetrahydrofuran (THF) gave the dimeric compound [Cu{Tn(tBu)}](2) (2) where one copper atom is coordinated by two sulfur atoms and one hydrogen atom of one ligand and one sulfur of the other ligand. Hereby, no activation of the B-H bond occurred but a 3-center-2-electron B-H···Cu bond is formed. The reaction of copper(II) chloride with K[Tn(tBu)] in water gave the same product 2, but a formal reduction of the metal center from Cu(II) to Cu(I) occurred. When adding tricyclohexyl phosphine to the reaction mixture of K[Tn(R)] (R = tBu, Me) and copper(I) chloride in MeOH, the distorted tetrahedral Cu complexes [Cu{Tn(R)}(PCy(3))] (R = tBu 3, Me 4) were formed. Compound 4 is exhibiting an "inverted" κ(3)-H,S,S, coordination mode. The copper boratrane 1 was further investigated by density functional theory (DFT) calculations for a better understanding of the M→B interaction involving the d(8) electron configuration of Cu. PMID:22092010

  11. TERNARY ALLOY-CONTAINING PLUTONIUM

    DOEpatents

    Waber, J.T.

    1960-02-23

    Ternary alloys of uranium and plutonium containing as the third element either molybdenum or zirconium are reported. Such alloys are particularly useful as reactor fuels in fast breeder reactors. The alloy contains from 2 to 25 at.% of molybdenum or zirconium, the balance being a combination of uranium and plutonium in the ratio of from 1 to 9 atoms of uranlum for each atom of plutonium. These alloys are prepared by melting the constituent elements, treating them at an elevated temperature for homogenization, and cooling them to room temperature, the rate of cooling varying with the oomposition and the desired phase structure. The preferred embodiment contains 12 to 25 at.% of molybdenum and is treated by quenching to obtain a body centered cubic crystal structure. The most important advantage of these alloys over prior binary alloys of both plutonium and uranium is the lack of cracking during casting and their ready machinability.

  12. LC-MS based assay to measure intracellular compound levels in Mycobacterium smegmatis: linking compound levels to cellular potency.

    PubMed

    Bhat, Jyothi; Narayan, Ashwini; Venkatraman, Janani; Chatterji, Monalisa

    2013-08-01

    Dihydrofolate reductase (DHFR) plays a central role in maintaining cellular pool of tetrahydrofolic acid, a cofactor necessary for DNA, RNA and protein synthesis. The clinical validation of DHFR as antibacterial target was established by the success of trimethoprim (TMP). DHFR is also an attractive target for identifying anti-tuberculosis molecules however, due to observed weak cellular potency, no DHFR inhibitors have been developed as drugs so far. TMP and its analogs have poor cellular potency on Mycobacterium tuberculosis and Mycobacterium smegmatis cells. We found a mutant strain of M. smegmatis, mc²155 to be sensitive to TMP whereas wild type strain was not inhibited by TMP. We utilized this system to probe if poor or lack of activity of TMP is a consequence of poor intracellular compound levels. An LC-MS based method was developed for measuring TMP and rifampicin (RIF) in M. smegmatis. Using the assay, equivalent RIF levels were observed in both strains however, TMP was detected only in mc²155 cells, hence proving a positive correlation between potency and compound levels. To the best of our knowledge this is the first time LC-MS method has been used to measure compound levels in mycobacterial cells. We propose it to be a valuable tool to understand the lack of potency or resistance mechanisms in antimycobacterial drug development.

  13. A novel, efficient CNTFET Galois design as a basic ternary-valued logic field

    PubMed Central

    Keshavarzian, Peiman; Mirzaee, Mahla Mohammad

    2012-01-01

    This paper presents arithmetic operations, including addition and multiplication, in the ternary Galois field through carbon nanotube field-effect transistors (CNTFETs). Ternary logics have received considerable attention among all the multiple-valued logics. Multiple-valued logics are an alternative to common-practice binary logic, which mostly has been expanded from ternary (three-valued) logic. CNTFETs are used to improve Galois field circuit performance. In this study, a novel design technique for ternary logic gates based on CNTFETs was used to design novel, efficient Galois field circuits that will be compared with the existing resistive-load CNTFET circuit designs. In this paper, by using carbon nanotube technology and avoiding the use of resistors, we will reduce power consumption and delay, and will also achieve a better product. Simulation results using HSPICE illustrate substantial improvement in speed and power consumption. PMID:24198492

  14. A novel, efficient CNTFET Galois design as a basic ternary-valued logic field.

    PubMed

    Keshavarzian, Peiman; Mirzaee, Mahla Mohammad

    2012-01-01

    This paper presents arithmetic operations, including addition and multiplication, in the ternary Galois field through carbon nanotube field-effect transistors (CNTFETs). Ternary logics have received considerable attention among all the multiple-valued logics. Multiple-valued logics are an alternative to common-practice binary logic, which mostly has been expanded from ternary (three-valued) logic. CNTFETs are used to improve Galois field circuit performance. In this study, a novel design technique for ternary logic gates based on CNTFETs was used to design novel, efficient Galois field circuits that will be compared with the existing resistive-load CNTFET circuit designs. In this paper, by using carbon nanotube technology and avoiding the use of resistors, we will reduce power consumption and delay, and will also achieve a better product. Simulation results using HSPICE illustrate substantial improvement in speed and power consumption.

  15. A novel, efficient CNTFET Galois design as a basic ternary-valued logic field.

    PubMed

    Keshavarzian, Peiman; Mirzaee, Mahla Mohammad

    2012-01-01

    This paper presents arithmetic operations, including addition and multiplication, in the ternary Galois field through carbon nanotube field-effect transistors (CNTFETs). Ternary logics have received considerable attention among all the multiple-valued logics. Multiple-valued logics are an alternative to common-practice binary logic, which mostly has been expanded from ternary (three-valued) logic. CNTFETs are used to improve Galois field circuit performance. In this study, a novel design technique for ternary logic gates based on CNTFETs was used to design novel, efficient Galois field circuits that will be compared with the existing resistive-load CNTFET circuit designs. In this paper, by using carbon nanotube technology and avoiding the use of resistors, we will reduce power consumption and delay, and will also achieve a better product. Simulation results using HSPICE illustrate substantial improvement in speed and power consumption. PMID:24198492

  16. Zone centre mode behavior of ternary mixed nitrides InxGa1-xN

    NASA Astrophysics Data System (ADS)

    Singh, Daljit; Sinha, M. M.

    2015-08-01

    We have studied the transverse optical phonon mode behavior of the ternary mixed InxGa1-xN at zone centre using de Launey Angular force constant model. The phonon frequency at zone centre has been calculated for InxGa1-xN for all composition. The present calculation predicts one mode behavior in this ternary mixed compound. The zone center phonons frequency varies linearly from one end member to other. The calculated results are in good agreement with the existing experimental and theoretical results.

  17. In-vacuum thermolysis of ethane 1,2-diamineborane for the synthesis of ternary borocarbonitrides.

    PubMed

    Massimi, Lorenzo; Betti, Maria Grazia; Caramazza, Simone; Postorino, Paolo; Mariani, Carlo; Latini, Alessandro; Leardini, Fabrice

    2016-10-28

    High-temperature (1000 °C) thermolytic decomposition of ethane 1,2-diamineborane (BH3NH2CH2CH2NH2BH3) deposited onto a Cu foil has been performed in an ultra-high-vacuum environment. A combined thermolytic, structural (x-ray diffraction), microscopic (scanning electron microscopy) and spectroscopic (Raman, x-ray photoemission spectroscopy) analysis, has identified a ternary borocarbonitride (BCN) compound as a result of the process. The obtained BCN compound is nanocrystalline, surrounded by crystallites of ammonium hydroxide borate hydrate. The ternary compound presents a 0.2:0.6:0.2 B:C:N composition in the bulk and 0.11:0.76:0.13 stoichiometry at the very surface, richer in C-C networks with respect to the bulk. Furthermore, the resulting BCN compound does not show oxidation at the surface due to the in-vacuum thermolysis of the single precursor. PMID:27655270

  18. In-vacuum thermolysis of ethane 1,2-diamineborane for the synthesis of ternary borocarbonitrides

    NASA Astrophysics Data System (ADS)

    Massimi, Lorenzo; Grazia Betti, Maria; Caramazza, Simone; Postorino, Paolo; Mariani, Carlo; Latini, Alessandro; Leardini, Fabrice

    2016-10-01

    High-temperature (1000 °C) thermolytic decomposition of ethane 1,2-diamineborane (BH3NH2CH2CH2NH2BH3) deposited onto a Cu foil has been performed in an ultra-high-vacuum environment. A combined thermolytic, structural (x-ray diffraction), microscopic (scanning electron microscopy) and spectroscopic (Raman, x-ray photoemission spectroscopy) analysis, has identified a ternary borocarbonitride (BCN) compound as a result of the process. The obtained BCN compound is nanocrystalline, surrounded by crystallites of ammonium hydroxide borate hydrate. The ternary compound presents a 0.2:0.6:0.2 B:C:N composition in the bulk and 0.11:0.76:0.13 stoichiometry at the very surface, richer in C-C networks with respect to the bulk. Furthermore, the resulting BCN compound does not show oxidation at the surface due to the in-vacuum thermolysis of the single precursor.

  19. In-vacuum thermolysis of ethane 1,2-diamineborane for the synthesis of ternary borocarbonitrides.

    PubMed

    Massimi, Lorenzo; Betti, Maria Grazia; Caramazza, Simone; Postorino, Paolo; Mariani, Carlo; Latini, Alessandro; Leardini, Fabrice

    2016-10-28

    High-temperature (1000 °C) thermolytic decomposition of ethane 1,2-diamineborane (BH3NH2CH2CH2NH2BH3) deposited onto a Cu foil has been performed in an ultra-high-vacuum environment. A combined thermolytic, structural (x-ray diffraction), microscopic (scanning electron microscopy) and spectroscopic (Raman, x-ray photoemission spectroscopy) analysis, has identified a ternary borocarbonitride (BCN) compound as a result of the process. The obtained BCN compound is nanocrystalline, surrounded by crystallites of ammonium hydroxide borate hydrate. The ternary compound presents a 0.2:0.6:0.2 B:C:N composition in the bulk and 0.11:0.76:0.13 stoichiometry at the very surface, richer in C-C networks with respect to the bulk. Furthermore, the resulting BCN compound does not show oxidation at the surface due to the in-vacuum thermolysis of the single precursor.

  20. Thermodynamic Description of the Ternary Sb-Sn-Zn System

    NASA Astrophysics Data System (ADS)

    Gierlotka, Wojciech

    2016-04-01

    The ternary Sb-Sn-Zn system is important for two reasons: the first one is that antimony-tin-zinc alloys are promising lead-free solders, the second one is, that zinc antimonides show thermoelectric properties. Based on available literature information, the Sb-Sn-Zn system was thermodynamically described using the Calphad approach. A good agreement between calculation and experimental information was found.

  1. Synthesis and characterization of a new aluminium-based compound.

    PubMed

    Pascual-Cosp, José; Artiaga, Ramón; Corpas-Iglesias, Francisco; Benítez-Guerrero, Mónica

    2009-08-28

    A new aluminium polynuclear crystalline species, Al(13)(OH)(30)(H(2)O)(15)Cl(9) has been synthesized and characterized. It is a particular case of the Al(13)(OH)(30-y)(H(2)O)(18-x)Cl(9) x zH(2)O family. It has been obtained from aluminium waste cans treated with HCl solution in strong acid media, followed by an ageing period. The crystalline structure of the complex was determined by XRD spectroscopy. Twelve reflections were found and indexed with the DICVOL04 software. Morphologically, a flattened preferred orientation was observed by SEM and FESEM. The chemical structure was studied by several absorption spectroscopy techniques: FTIR, ATR-FTIR and Raman dispersion spectroscopy. The coordination of the aluminium nuclei was determined by Al-MAS-NMR. Only octahedral sites were observed. Thermal characterization of the compound was performed by evolved gas analysis (EGA) coupled to simultaneous TGA-DSC.

  2. Synthesis and characterization of a new aluminium-based compound.

    PubMed

    Pascual-Cosp, José; Artiaga, Ramón; Corpas-Iglesias, Francisco; Benítez-Guerrero, Mónica

    2009-08-28

    A new aluminium polynuclear crystalline species, Al(13)(OH)(30)(H(2)O)(15)Cl(9) has been synthesized and characterized. It is a particular case of the Al(13)(OH)(30-y)(H(2)O)(18-x)Cl(9) x zH(2)O family. It has been obtained from aluminium waste cans treated with HCl solution in strong acid media, followed by an ageing period. The crystalline structure of the complex was determined by XRD spectroscopy. Twelve reflections were found and indexed with the DICVOL04 software. Morphologically, a flattened preferred orientation was observed by SEM and FESEM. The chemical structure was studied by several absorption spectroscopy techniques: FTIR, ATR-FTIR and Raman dispersion spectroscopy. The coordination of the aluminium nuclei was determined by Al-MAS-NMR. Only octahedral sites were observed. Thermal characterization of the compound was performed by evolved gas analysis (EGA) coupled to simultaneous TGA-DSC. PMID:19655063

  3. Translation of Japanese Noun Compounds at Super-Function Based MT System

    NASA Astrophysics Data System (ADS)

    Zhao, Xin; Ren, Fuji; Kuroiwa, Shingo

    Noun compounds are frequently encountered construction in nature language processing (NLP), consisting of a sequence of two or more nouns which functions syntactically as one noun. The translation of noun compounds has become a major issue in Machine Translation (MT) due to their frequency of occurrence and high productivity. In our previous studies on Super-Function Based Machine Translation (SFBMT), we have found that noun compounds are very frequently used and difficult to be translated correctly, the overgeneration of noun compounds can be dangerous as it may introduce ambiguity in the translation. In this paper, we discuss the challenges in handling Japanese noun compounds in an SFBMT system, we present a shallow method for translating noun compounds by using a word level translation dictionary and target language monolingual corpus.

  4. In Silico Estimation of Chemical Carcinogenicity with Binary and Ternary Classification Methods.

    PubMed

    Li, Xiao; Du, Zheng; Wang, Jie; Wu, Zengrui; Li, Weihua; Liu, Guixia; Shen, Xu; Tang, Yun

    2015-04-01

    Carcinogenicity is one of the most concerned properties of chemicals to human health, thus it is important to identify chemical carcinogenicity as early as possible. In this study, 829 diverse compounds with rat carcinogenicity were collected from Carcinogenic Potency Database (CPDB). Using six types of fingerprints to represent the molecules, 30 binary and ternary classification models were generated to predict chemical carcinogenicity by five machine learning methods. The models were evaluated by an external validation set containing 87 chemicals from ISSCAN database. The best binary model was developed by MACCS keys and kNN algorithm with predictive accuracy at 83.91 %, while the best ternary model was also generated by MACCS keys and kNN algorithm with overall accuracy at 80.46 %. Furthermore, the best binary and ternary classification models were used to estimate carcinogenicity of tobacco smoke components containing 2251 compounds. 981 ones were predicted as carcinogens by binary classification model, while 110 compounds were predicted as strong carcinogens and 807 ones as weak carcinogens by ternary classification model. The results indicated that our models would be helpful for prediction of chemical carcinogenicity.

  5. Synthesis, antimicrobial activity of Schiff base compounds of cinnamaldehyde and amino acids.

    PubMed

    Wang, Hui; Yuan, Haijian; Li, Shujun; Li, Zhuo; Jiang, Mingyue

    2016-02-01

    The purpose of this study was to synthesize hydrophilic cinnamaldehyde Schiff base compounds and investigate those bioactivity. A total of 24 Schiff base compounds were synthesized using a simple approach with 3 cinnamaldehyde derivates and 8 amino acids as raw materials. The structures of synthesized compounds were confirmed using FTIR, (1)HNMR, HRMS purity and melting point. The antimicrobial activities of new compounds were evaluated with fluconazole and ciprofloxacin as the control against Aspergillus niger, Penicillium citrinum, Escherichia coli and Staphylococcus aureus. Findings show that major compounds exhibited significant bioactivity. Results from the structure-activity relationship suggest that both -p-Cl on benzene ring of cinnamaldehyde and the number of -COOK of amino acid salts significantly contributed to antimicrobial activity.

  6. Experimental Investigation of Ternary Alloys for Fusion Breeding Blankets

    SciTech Connect

    Choi, B. William; Chiu, Ing L.

    2015-10-26

    Future fusion power plants based on the deuterium-tritium (DT) fuel cycle will be required to breed the T fuel via neutron reactions with lithium, which will be incorporated in a breeding blanket that surrounds the fusion source. Recent work by LLNL proposed the used of liquid Li as the breeder in an inertial fusion energy (IFE) power plant. Subsequently, an LDRD was initiated to develop alternatives ternary alloy liquid metal breeders that have reduced chemical reactivity with water and air compared to pure Li. Part of the work plan was to experimentally investigate the phase diagrams of ternary alloys. Of particular interest was measurement of the melt temperature, which must be low enough to be compatible with the temperature limits of the steel used in the construction of the chamber and heat transfer system.

  7. A New Multifunctional Sensor for Measuring Concentrations of Ternary Solution

    NASA Astrophysics Data System (ADS)

    Wei, Guo; Shida, Katsunori

    This paper presents a multifunctional sensor with novel structure, which is capable of directly sensing temperature and two physical parameters of solutions, namely ultrasonic velocity and conductivity. By combined measurement of these three measurable parameters, the concentrations of various components in a ternary solution can be simultaneously determined. The structure and operation principle of the sensor are described, and a regression algorithm based on natural cubic spline interpolation and the least square method is adopted to estimate the concentrations. The performances of the proposed sensor are experimentally tested by the use of ternary aqueous solution of sodium chloride and sucrose, which is widely involved in food and beverage industries. This sensor could prove valuable as a process control sensor in industry fields.

  8. Assessment of ternary iron-cyclodextrin-2-naphthol complexes using NMR and fluorescence spectroscopies

    NASA Astrophysics Data System (ADS)

    Zheng, Weixi; Tarr, Matthew A.

    2006-12-01

    Recent research has indicated that ternary complexes can be formed among carboxymethyl-β-cyclodextrin, certain polycyclic aromatic hydrocarbons (PAHs) (e.g. anthracene and 2-naphthol), and Fe 2+ in aqueous solution. The formation of these ternary complexes has been suggested as the reason for improved reaction efficiency in iron catalyzed Fenton degradation (H 2O 2 + Fe 2+ → rad OH + OH - + Fe 3+) of PAHs and other pollutants. In the present work, several other cyclodextrins were examined to determine their ability to form similar ternary complexes with 2-naphthol and Fe 2+. Fluorescence and NMR techniques were employed in this study. Results showed that hydroxypropyl-β-cyclodextrin, β-cyclodextrin, and α-cyclodextrin were able to encapsulate 2-naphthol molecules, but their binding with Fe 2+ was weak. On the contrary, sulfated-β-cyclodextrin has significant binding with Fe 2+, but it showed little inclusion of 2-naphthol molecules. Consequently, none of these four cyclodextrins formed significant amounts of ternary complexes in aqueous solution. The techniques used in this study provide useful methods for assessing the ability of cyclodextrins to form ternary complexes with guest compounds and metal ions.

  9. Assessment of ternary iron-cyclodextrin-2-naphthol complexes using NMR and fluorescence spectroscopies.

    PubMed

    Zheng, Weixi; Tarr, Matthew A

    2006-12-01

    Recent research has indicated that ternary complexes can be formed among carboxymethyl-beta-cyclodextrin, certain polycyclic aromatic hydrocarbons (PAHs) (e.g. anthracene and 2-naphthol), and Fe(2+) in aqueous solution. The formation of these ternary complexes has been suggested as the reason for improved reaction efficiency in iron catalyzed Fenton degradation (H(2)O(2)+Fe(2+)-->*OH+OH(-)+Fe(3+)) of PAHs and other pollutants. In the present work, several other cyclodextrins were examined to determine their ability to form similar ternary complexes with 2-naphthol and Fe(2+). Fluorescence and NMR techniques were employed in this study. Results showed that hydroxypropyl-beta-cyclodextrin, beta-cyclodextrin, and alpha-cyclodextrin were able to encapsulate 2-naphthol molecules, but their binding with Fe(2+) was weak. On the contrary, sulfated-beta-cyclodextrin has significant binding with Fe(2+), but it showed little inclusion of 2-naphthol molecules. Consequently, none of these four cyclodextrins formed significant amounts of ternary complexes in aqueous solution. The techniques used in this study provide useful methods for assessing the ability of cyclodextrins to form ternary complexes with guest compounds and metal ions.

  10. Determination of sulfur compounds in hydrotreated transformer base oil by potentiometric titration.

    PubMed

    Chao, Qiu; Sheng, Han; Cheng, Xingguo; Ren, Tianhui

    2005-06-01

    A method was developed to analyze the distribution of sulfur compounds in model sulfur compounds by potentiometric titration, and applied to analyze hydrotreated transformer base oil. Model thioethers were oxidized to corresponding sulfoxides by tetrabutylammonium periodate and sodium metaperiodate, respectively, and the sulfoxides were titrated by perchloric acid titrant in acetic anhydride. The contents of aliphatic thioethers and total thioethers were then determined from that of sulfoxides in solution. The method was applied to determine the organic sulfur compounds in hydrotreated transformer base oil.

  11. Accelerating Multiple Compound Comparison Using LINGO-Based Load-Balancing Strategies on Multi-GPUs

    PubMed Central

    Lin, Chun-Yuan; Wang, Chung-Hung; Hung, Che-Lun; Lin, Yu-Shiang

    2015-01-01

    Compound comparison is an important task for the computational chemistry. By the comparison results, potential inhibitors can be found and then used for the pharmacy experiments. The time complexity of a pairwise compound comparison is O(n2), where n is the maximal length of compounds. In general, the length of compounds is tens to hundreds, and the computation time is small. However, more and more compounds have been synthesized and extracted now, even more than tens of millions. Therefore, it still will be time-consuming when comparing with a large amount of compounds (seen as a multiple compound comparison problem, abbreviated to MCC). The intrinsic time complexity of MCC problem is O(k2n2) with k compounds of maximal length n. In this paper, we propose a GPU-based algorithm for MCC problem, called CUDA-MCC, on single- and multi-GPUs. Four LINGO-based load-balancing strategies are considered in CUDA-MCC in order to accelerate the computation speed among thread blocks on GPUs. CUDA-MCC was implemented by C+OpenMP+CUDA. CUDA-MCC achieved 45 times and 391 times faster than its CPU version on a single NVIDIA Tesla K20m GPU card and a dual-NVIDIA Tesla K20m GPU card, respectively, under the experimental results. PMID:26491652

  12. Making Single-Source Precursors of Ternary Semiconductors

    NASA Technical Reports Server (NTRS)

    Hepp, Aloysius; Banger, Kulbindre K.

    2007-01-01

    A synthesis route has been developed for the commercial manufacture of single- source precursors of chalcopyrite semiconductor absorber layers of thin-film solar photovoltaic cells. A closely related class of single-source precursors of these semiconductors, and their synthesis routes, were reported in "Improved Single-Source Precursors for Solar-Cell Absorbers" (LEW-17445-1), NASA Tech Briefs, Vol. 31, No. 6 (June 2007), page 56. The present synthesis route is better suited to commercialization because it is simpler and involves the use of commercially available agents, yet offers the flexibility needed for synthesis of a variety of precursors. A single-source precursor of the type of interest here is denoted by the general formula L2M'(mu-ER)2M(ER)2, where L signifies a Lewis base; M signifies Al, In, or Ga; M' signifies Ag or Cu; R signifies an alkyl, aryl, silyl, or perfluorocarbon group; E signifies O, S, Se, or Te; and mu signifies a bridging ligand. This compound can be synthesized in a "one-pot" procedure from ingredients that are readily available from almost any chemical supplier. In a demonstration, the following synthesis was performed: Under anaerobic conditions, InCl3 was reacted with sodium ethanethiolate in methanol in a 1:4 molar ratio to afford the ionic stable intermediate compound Na+[In(SEt)4]- (where Et signifies ethyl group). After approximately 15 minutes, a heterogeneous solution of CuCl and the Lewis base PPh3 (where Ph signifies phenyl) in a 1:2 ratio in a mixture of CH3CN and CH2Cl2 was added directly to the freshly prepared Na+[In(SEt)4]-. After 24 hours, the reaction was essentially complete. The methanolic solution was concentrated, then the product was extracted with CH2Cl2, then the product was washed with dry ether and pentane. The product in its final form was a creamy white solid. Spectroscopic and elemental analysis confirmed that the product was (PPh3)2Cu(mu-SEt)2In(mu-SEt)2, which is known to be a precursor of the ternary

  13. Superconductivity in layered BiS2-based compounds

    DOE PAGESBeta

    Yazici, D.; Jeon, I.; White, B. D.; Maple, M. B.

    2015-02-25

    Here, a novel family of superconductors based on BiS2-based superconducting layers were discovered in 2012. In short order, other BiS2-based superconductors with the same or related crystal structures were discovered with superconducting critical temperatures Tc of up to 10 K. Many experimental and theoretical studies have been carried out with the goal of establishing the basic properties of these new materials and understanding the underlying mechanism for superconductivity. In this selective review of the literature, we distill the central discoveries from this extensive body of work, and discuss the results from different types of experiments on these materials within themore » context of theoretical concepts and models.« less

  14. Detection of polyaromatic compounds using antibody-based fiberoptics fluoroimmunosensors

    SciTech Connect

    Vo-Dinh, T.; Tromberg, B.J.; Griffin, G.D.; Ambrose, K.R.; Sepaniak, M.J.; Alarie, J.P.

    1987-01-01

    In this work we have investigated the performance of an antibody-based fiberoptics sensor for the detection of the carcinogen benzo(a)pyrene and its DNA-adduct product BP-tetrol. The excellent sensitivity of this device - femtomole limits of detection for BP - illustrates that it has considerable potential to perform analyses of chemical and biological samples at trace levels in complex matrices. The results indicate that fiberoptics-based fluoroimmunosensors can be useful in a wide spectrum of biochemical and clinical analyses. 17 refs., 4 figs., 1 tab.

  15. Thermodynamic properties and phase transitions of ternary Co-Cu-Si alloys with equiatomic Co/Cu ratio

    NASA Astrophysics Data System (ADS)

    Zhai, Wei; Hu, Liang; Zhou, Kai; Wei, Bingbo

    2016-04-01

    Different amounts of Si element were introduced into binary Co50Cu50 alloy to investigate the thermodynamic properties and phase transitions of ternary Co50-x/2Cu50-x/2Si x (x  =  10, 20, 30, 40 and 50 at%) alloys. Their liquidus and solidus temperatures versus Si content were determined by the differential scanning calorimetry (DSC) method. It was found that the addition of Si element depressed both the liquidus and solidus temperatures as compared with binary Co50Cu50 alloy. In particular, the additions of 10 and 20 at% Si remarkably reduced the critical undercooling for liquid demixing to only 3 and 1 K, whereas no liquid phase separation took place in other Co50-x/2Cu50-x/2Si x alloys. The relationship between the enthalpy of fusion and alloy composition was also established by a polynomial function on the basis of the measured data. The solidification microstructures of the DSC samples were investigated corresponding to the calorimetric signals, based on which the solidification pathway for each Co50-x/2Cu50-x/2Si x alloy was elucidated. The Si element displays stronger affinity with the Co element than the Cu element. As Si content rises, the pseudobinary eutectic (Co  +  Co2Si), (Co2Si  +  CoSi), (CoSi  +  CoSi2) and (Cu3Si  +  Si) structures were successively formed, and there were no ternary intermetallic compounds in these alloys. The thermal diffusivity of solid ternary Co50-x/2Cu50-x/2Si x alloys was determined by a laser flash method in a wide temperature range from 300 to 1180 K, which showed a decreasing tendency with the increase of Si content.

  16. X-ray structure of the ternary MTX·NADPH complex of the anthrax dihydrofolate reductase: A pharmacophore for dual-site inhibitor design

    SciTech Connect

    Bennett, Brad C.; Wan, Qun; Ahmad, Md Faiz; Langan, Paul; Dealwis, Chris G.

    2009-11-18

    For reasons of bioterrorism and drug resistance, it is imperative to identify and develop new molecular points of intervention against anthrax. Dihydrofolate reductase (DHFR) is a highly conserved enzyme and an established target in a number of species for a variety of chemotherapeutic programs. Recently, the crystal structure of B. anthracis DHFR (baDHFR) in complex with methotrexate (MTX) was determined and, based on the structure, proposals were made for drug design strategies directed against the substrate binding site. However, little is gleaned about the binding site for NADPH, the cofactor responsible for hydride transfer in the catalytic mechanism. In the present study, X-ray crystallography at 100 K was used to determine the structure of baDHFR in complex with MTX and NADPH. Although the NADPH binding mode is nearly identical to that seen in other DHFR ternary complex structures, the adenine moiety adopts an off-plane tilt of nearly 90 deg. and this orientation is stabilized by hydrogen bonds to functionally conserved Arg residues. A comparison of the binding site, focusing on this region, between baDHFR and the human enzyme is discussed, with an aim at designing species-selective therapeutics. Indeed, the ternary model, refined to 2.3{angstrom} resolution, provides an accurate template for testing the feasibility of identifying dual-site inhibitors, compounds that target both the substrate and cofactor binding site. With the ternary model in hand, using in silico methods, several compounds were identified which could potentially form key bonding contacts in the substrate and cofactor binding sites. Ultimately, two structurally distinct compounds were verified that inhibit baDHFR at low {mu}M concentrations. The apparent K{sub d} for one of these, (2-(3-(2-(hydroxyimino)-2-(pyridine-4-yl)-6,7-dimethylquinoxalin-2-yl)-1-(pyridine-4-yl)ethanone oxime), was measured by fluorescence spectroscopy to be 5.3 {mu}M.

  17. Molecular Recognition: Detection of Colorless Compounds Based on Color Change

    ERIC Educational Resources Information Center

    Khalafi, Lida; Kashani, Samira; Karimi, Javad

    2016-01-01

    A laboratory experiment is described in which students measure the amount of cetirizine in allergy-treatment tablets based on molecular recognition. The basis of recognition is competition of cetirizine with phenolphthalein to form an inclusion complex with ß-cyclodextrin. Phenolphthalein is pinkish under basic condition, whereas it's complex form…

  18. Fabrication and efficient visible light photocatalytic properties of novel zinc indium sulfide (ZnIn2S4) - graphitic carbon nitride (g-C3N4)/bismuth vanadate (BiVO4) nanorod-based ternary nanocomposites with enhanced charge separation via Z-scheme transfer.

    PubMed

    Jo, Wan-Kuen; Natarajan, Thillai Sivakumar

    2016-11-15

    Novel ZnIn2S4-g-C3N4/BiVO4 nanorod-based ternary nanocomposite photocatalysts with enhanced visible light absorption were synthesized and systematically characterized to confirm the formation of ZnIn2S4 marigold flowers, the layered structure of the g-C3N4, BiVO4 nanorods, and the formation of binary and ternary nanocomposites. The visible light absorption of BiVO4 was significantly improved after coupling with g-C3N4 and ZnIn2S4, which was confirmed by UV-visible diffuse reflectance spectroscopic analysis. Ternary ZnIn2S4-g-C3N4/BiVO4 nanocomposites exhibited excellent visible light photocatalytic decomposition efficiency (VL-PDE) when used for the degradation of congo red (CR) dye and metronidazole (MTZ) pharmaceutical, as well as excellent stability and reusability. The ternary 5%ZnIn2S4-50%-g-C3N4/BiVO4 nanocomposite showed higher VL-PDE for CR (81.5%) and MTZ (59%) degradation than the binary composites, g-C3N4 and BiVO4. Radical quenching experiments showed that h(+), OH, and O2(-) were the reactive radicals, validating that the Z-scheme charge carrier transfer mechanism was responsible for the enhanced VL-PDE of the ternary ZnIn2S4-g-C3N4/BiVO4 nanocomposites, which was further confirmed by photoluminescence analysis. Furthermore, kinetic studies showed that the degradation followed pseudo-first-order kinetics, and that the ternary photocatalysts could be reused up to three times with good stability. The enhanced visible light absorption, high surface area, high adsorption capacity, Z-scheme charge carrier transfer, and increased lifetime of photo-produced electron-hole pairs were responsible for the increased visible light photocatalytic decomposition efficiency. PMID:27491002

  19. The discovery of bioisoster compound for plumbagin using the knowledge-based rational method

    NASA Astrophysics Data System (ADS)

    Jeong, Seo Hee; Choi, Jung Sup; Ko, Young Kwan; Kang, Nam Sook

    2015-04-01

    Arabidopsis thaliana 7-Keto-8-AminoPelargonic Acid Synthase (AtKAPAS) is a crucial herbicide target, and AtKAPAS inhibitors are widely available in the agrochemical market. The herbicide plumbagin is known as a potent inhibitor for AtKAPAS but it is extremely toxic. In this study, we identified the metabolic site of plumbagin and also performed a similarity-based library analysis using 2D fingerprints and a docking study. Four compounds as virtual hits were derived from plumbagin. Treatment of Digitaria ciliaris with compound 2, one of four hit compounds, stunted the growth of leaves and the leaf tissue was desiccated or burned within three days. Thus, we expect that compound 2 will be developed as a new herbicide and additionally our strategy will provide helpful information for optimizing lead compounds.

  20. alpha-Dicarbonyl compounds--key intermediates for the formation of carbohydrate-based melanoidins.

    PubMed

    Kroh, Lothar W; Fiedler, Thorsten; Wagner, Janine

    2008-04-01

    The Maillard reaction of carbohydrates and amino acids is the chemical basis for flavor and color formation in many processed foods. Dicarbonyl compounds, such as 1-, 3-deoxyosones and 1,4-dideoxyosones, as well as short-chain dicarbonyls, such as methylgyoxal or glyoxal, are key compounds of the Maillard browning reaction. The alpha-dicarbonyls are also starting materials for polymerization reactions which lead to formation of carbohydrate-based melanoidins. With regard to the dicarbonyl compound, different possible chemical structures of melanoidins will be discussed. The analysis by size-exclusion chromatography revealed that those colored compounds differ in their molecular size and are directly associated with reactions having specific alpha-dicarbonyl compounds. PMID:18448818

  1. Target Fishing for Chemical Compounds using Target-Ligand Activity data and Ranking based Methods

    PubMed Central

    Wale, Nikil; Karypis, George

    2009-01-01

    In recent years the development of computational techniques that identify all the likely targets for a given chemical compound, also termed as the problem of Target Fishing, has been an active area of research. Identification of likely targets of a chemical compound helps to understand problems such as toxicity, lack of efficacy in humans, and poor physical properties associated with that compound in the early stages of drug discovery. In this paper we present a set of techniques whose goal is to rank or prioritize targets in the context of a given chemical compound such that most targets that this compound may show activity against appear higher in the ranked list. These methods are based on our extensions to the SVM and Ranking Perceptron algorithms for this problem. Our extensive experimental study shows that the methods developed in this work outperform previous approaches by 2% to 60% under different evaluation criterions. PMID:19764745

  2. Electron transport in naphthylamine-based organic compounds

    NASA Astrophysics Data System (ADS)

    Tse, S. C.; Kwok, K. C.; So, S. K.

    2006-12-01

    Two naphthylamine-based hole transporters, namely, N ,N'-diphenyl-N ,N'-bis(1-naphthyl)(1,1'-biphenyl)-4,4'diamine (NPB) and 4,4',4″-tris(n-(2-naphthyl)-n-phenyl-amino)-triphenylamine (2TNATA), were found to possess electron transporting (ET) abilities. From time-of-flight measurements, values of electron mobilities for NPB and 2TNATA are (6-9)×10-4 and (1-3)×10-4cm2/Vs, respectively, under an applied electric field range of 0.04-0.8MV/cm at 290K. An organic light-emitting diode that employed NPB as the ET material was demonstrated. The electron conducting mechanism of NPB and 2TNATA in relation to the Marcus theory [Rev. Mod. Phys. 65, 599 (1993)] from quantum chemistry will be discussed.

  3. Fast preparation and thermal transport property of TiCoSb-based half-Heusler compounds

    NASA Astrophysics Data System (ADS)

    Xie, Wen-Jie; Tang, Xin-Feng; Zhang, Qing-Jie

    2007-11-01

    TiCoSb-based half-Heusler compounds with the substitution of Zr for Ti have been prepared quickly by combining high-energy ball milling method with spark plasma sintering technique, and their thermal transport properties have been investigated. With the increase of the concentration of Zr, the thermal conductivity of Ti1-xZrxCoSb compounds decreases significantly. Compared with the thermal conductivity of TiCoSb compound, that of Ti0.5Zr0.5CoSb decreases by 200% at 1000 K.

  4. Detection of mercury compounds using invertase-glucose oxidase-based biosensor

    SciTech Connect

    Amine, A.; Cremisini, C.; Palleschi, G.

    1995-12-31

    Mercury compounds have been determined with an electrochemical biosensor based on invertase inhibition. When invertase is in presence of mercury its activity decreases; this causes a decrease of glucose production which is monitored by the glucose sensor and correlated to the concentration of mercury in solution. Parameters as pH, enzyme concentration, substrate concentration, and reaction and incubation time were optimized. Mercury compounds determination using soluble or immobilized invertase were reported. Results showed that the inhibition was competitive and reversible. Mercury compounds can be detected directly in aqueous solution in the range 2--10 ppb.

  5. Detection of mercury compounds using invertase-glucose oxidase-based biosensor

    NASA Astrophysics Data System (ADS)

    Amine, A.; Cremisini, C.; Palleschi, G.

    1995-10-01

    Mercury compounds have been determined with an electrochemical biosensor based on invertase inhibition. When invertase is in the presence of mercury its activity decreases; this causes a decrease of glucose production which is monitored by the glucose sensor and correlated to the concentration of mercury in solution. Parameters as pH, enzyme concentration, substrate concentration, and reaction and incubation time were optimized. Mercury compounds determination using soluble or immobilized invertase were reported. Results show that the inhibition was competitive and reversible. Mercury compounds can be detected directly in aqueous solution in the range 2 - 10 ppb.

  6. Diversity selection of compounds based on 'protein affinity fingerprints' improves sampling of bioactive chemical space.

    PubMed

    Nguyen, Ha P; Koutsoukas, Alexios; Mohd Fauzi, Fazlin; Drakakis, Georgios; Maciejewski, Mateusz; Glen, Robert C; Bender, Andreas

    2013-09-01

    Diversity selection is a frequently applied strategy for assembling high-throughput screening libraries, making the assumption that a diverse compound set increases chances of finding bioactive molecules. Based on previous work on experimental 'affinity fingerprints', in this study, a novel diversity selection method is benchmarked that utilizes predicted bioactivity profiles as descriptors. Compounds were selected based on their predicted activity against half of the targets (training set), and diversity was assessed based on coverage of the remaining (test set) targets. Simultaneously, fingerprint-based diversity selection was performed. An original version of the method exhibited on average 5% and an improved version on average 10% increase in target space coverage compared with the fingerprint-based methods. As a typical case, bioactivity-based selection of 231 compounds (2%) from a particular data set ('Cutoff-40') resulted in 47.0% and 50.1% coverage, while fingerprint-based selection only achieved 38.4% target coverage for the same subset size. In conclusion, the novel bioactivity-based selection method outperformed the fingerprint-based method in sampling bioactive chemical space on the data sets considered. The structures retrieved were structurally more acceptable to medicinal chemists while at the same time being more lipophilic, hence bioactivity-based diversity selection of compounds would best be combined with physicochemical property filters in practice.

  7. Image-based compound profiling reveals a dual inhibitor of tyrosine kinase and microtubule polymerization

    PubMed Central

    Tanabe, Kenji

    2016-01-01

    Small-molecule compounds are widely used as biological research tools and therapeutic drugs. Therefore, uncovering novel targets of these compounds should provide insights that are valuable in both basic and clinical studies. I developed a method for image-based compound profiling by quantitating the effects of compounds on signal transduction and vesicle trafficking of epidermal growth factor receptor (EGFR). Using six signal transduction molecules and two markers of vesicle trafficking, 570 image features were obtained and subjected to multivariate analysis. Fourteen compounds that affected EGFR or its pathways were classified into four clusters, based on their phenotypic features. Surprisingly, one EGFR inhibitor (CAS 879127-07-8) was classified into the same cluster as nocodazole, a microtubule depolymerizer. In fact, this compound directly depolymerized microtubules. These results indicate that CAS 879127-07-8 could be used as a chemical probe to investigate both the EGFR pathway and microtubule dynamics. The image-based multivariate analysis developed herein has potential as a powerful tool for discovering unexpected drug properties. PMID:27117592

  8. Kinetic Cell-based Morphological Screening: Prediction of Mechanism of Compound Action and Off-Target Effects

    PubMed Central

    Abassi, Yama A.; Xi, Biao; Zhang, Wenfu; Ye, Peifang; Kirstein, Shelli L.; Gaylord, Michelle R.; Feinstein, Stuart C.; Wang, Xiaobo; Xu, Xiao

    2010-01-01

    Summary We describe a cell-based kinetic profiling approach using impedance readout for monitoring the effect of small molecule compounds. This non-invasive readout allows continuous sampling of cellular responses to biologically active compounds and the ensuing kinetic profile provides information regarding the temporal interaction of compounds with cells. The utility of this approach was tested by screening a library containing FDA approved drugs, experimental compounds and nature compounds. Compounds with similar activity produced similar impedance-based time-dependent cell response profiles (TCRP). The compounds were clustered based on TCRP similarity. We identified novel mechanisms for existing drugs, confirmed previously reported calcium modulating activity for COX-2 inhibitor, celecoxib and identified an additional mechanism for the experimental compound, monastrol. We also identified and characterized a new anti-mitotic agent. Our findings indicate TCRP approach provides predictive mechanistic information for small molecule compounds. PMID:19635408

  9. QSPR correlation of melting point for drug compounds based on different sources of molecular descriptors.

    PubMed

    Modarresi, Hassan; Dearden, John C; Modarress, Hamid

    2006-01-01

    Five linear QSPR models for melting points (MP) of drug-like compounds are developed based on three different packages for molecular descriptor generation and a combined set of all descriptors. A data set of 323 gaseous, liquid, and solid compounds was used for this study. Two models from the combined set of descriptors based on stepwise regression and genetic algorithm (GA) descriptor selection methods have acceptable prediction abilities. The statistical results of these models are r2 = 0.673 and root-mean-square error (RMSE) of 40.4 degrees C for stepwise regression-based quantitative structure-property relationships (QSPRs) and r2 = 0.660 and RMSE of 41.1 degrees C for GA-based QSPRs. Interpretation of descriptors of all models showed a strong correlation of hydrogen bonding and molecular complexity with melting points of drug-like compounds.

  10. Understanding the toxicological potential of aerosol organic compounds using informatics based screening

    NASA Astrophysics Data System (ADS)

    Topping, David; Decesari, Stefano; Bassan, Arianna; Pavan, Manuela; Ciacci, Andrea

    2016-04-01

    Exposure to atmospheric particulate matter is responsible for both short-term and long-term adverse health effects. So far, all efforts spent in achieving a systematic epidemiological evidence of specific aerosol compounds determining the overall aerosol toxicity were unsuccessful. The results of the epidemiological studies apparently conflict with the laboratory toxicological analyses which have highlighted very different chemical and toxicological potentials for speciated aerosol compounds. Speciation remains a problem, especially for organic compounds: it is impossible to conduct screening on all possible molecular species. At the same time, research on toxic compounds risks to be biased towards the already known compounds, such as PAHs and dioxins. In this study we present results from an initial assessment of the use of in silico methods (i.e. (Q)SAR, read-across) to predict toxicity of atmospheric organic compounds including evaluation of applicability of a variety of popular tools (e.g. OECD QSAR Toolbox) for selected endpoints (e.g. genotoxicity). Compounds are categorised based on the need of new experimental data for the development of in silico approaches for toxicity prediction covering this specific chemical space, namely the atmospheric aerosols. Whilst only an initial investigation, we present recommendations for continuation of this work.

  11. Optimal Symmetric Ternary Quantum Encryption Schemes

    NASA Astrophysics Data System (ADS)

    Wang, Yu-qi; She, Kun; Huang, Ru-fen; Ouyang, Zhong

    2016-07-01

    In this paper, we present two definitions of the orthogonality and orthogonal rate of an encryption operator, and we provide a verification process for the former. Then, four improved ternary quantum encryption schemes are constructed. Compared with Scheme 1 (see Section 2.3), these four schemes demonstrate significant improvements in term of calculation and execution efficiency. Especially, under the premise of the orthogonal rate ɛ as secure parameter, Scheme 3 (see Section 4.1) shows the highest level of security among them. Through custom interpolation functions, the ternary secret key source, which is composed of the digits 0, 1 and 2, is constructed. Finally, we discuss the security of both the ternary encryption operator and the secret key source, and both of them show a high level of security and high performance in execution efficiency.

  12. High temperature properties of equiatomic FeAl with ternary additions

    NASA Technical Reports Server (NTRS)

    Titran, R. H.; Vedula, K. M.; Anderson, G. G.

    1984-01-01

    The aluminide intermetallic compounds are considered potential structural materials for aerospace applications. The B2 binary aluminide FeAl has a melting point in excess of 1500 K, is of simple cubic structure, exits over a wide range of composition with solubility for third elements and is potentially self-protecting in extreme environments. The B2 FeAl compound has been alloyed with 1 to 5 at % ternary additions of Si, Ti, Zr, Hf, Cr, Ni, Co, Nb, Ta, Mo, W, and Re. The alloys were prepared by blending a third elemental powder with prealloyed binary FeAl powder. Consolidation was by hot extrusion at 1250 K. Annealing studies on the extruded rods showed that the third element addition can be classified into three categories based upon the amount of homogenization and the extent of solid solutioning. Constant strain rate compression tests were performed to determine the flow stress as a function of temperature and composition. The mechanical strength behavior was dependent upon the third element homogenization classification.

  13. NMR-based platform for fragment-based lead discovery used in screening BRD4-targeted compounds

    PubMed Central

    Yu, Jun-lan; Chen, Tian-tian; Zhou, Chen; Lian, Fu-lin; Tang, Xu-long; Wen, Yi; Shen, Jing-kang; Xu, Ye-chun; Xiong, Bing; Zhang, Nai-xia

    2016-01-01

    Aim: Fragment-based lead discovery (FBLD) is a complementary approach in drug research and development. In this study, we established an NMR-based FBLD platform that was used to screen novel scaffolds targeting human bromodomain of BRD4, and investigated the binding interactions between hit compounds and the target protein. Methods: 1D NMR techniques were primarily used to generate the fragment library and to screen compounds. The inhibitory activity of hits on the first bromodomain of BRD4 [BRD4(I)] was examined using fluorescence anisotropy binding assay. 2D NMR and X-ray crystallography were applied to characterize the binding interactions between hit compounds and the target protein. Results: An NMR-based fragment library containing 539 compounds was established, which were clustered into 56 groups (8–10 compounds in each group). Eight hits with new scaffolds were found to inhibit BRD4(I). Four out of the 8 hits (compounds 1, 2, 8 and 9) had IC50 values of 100–260 μmol/L, demonstrating their potential for further BRD4-targeted hit-to-lead optimization. Analysis of the binding interactions revealed that compounds 1 and 2 shared a common quinazolin core structure and bound to BRD4(I) in a non-acetylated lysine mimetic mode. Conclusion: An NMR-based platform for FBLD was established and used in discovery of BRD4-targeted compounds. Four potential hit-to-lead optimization candidates have been found, two of them bound to BRD4(I) in a non-acetylated lysine mimetic mode, being selective BRD4(I) inhibitors. PMID:27238211

  14. Microstructures and Electrochemical Properties of Nano-Structured Mg2Ni-BASED Compound Containing Nb Additives

    NASA Astrophysics Data System (ADS)

    Mohri, Maryam; Kashani-Bozorg, S. F.

    In the present work, high energy ball milling of binary (Mg2Ni) and ternary powder mixtures (Mg1.75Nb0.25Ni and Mg2Ni0.75Nb0.25, i.e., substitution of Nb for Mg and Ni, respectively) was carried out. The effects of milling process parameters on the microstructure of binary and ternary milled products were studied. Also, electrochemical properties of the nano-structured electrodes made from the milled products were measured. It was found that Nb substitution for Mg (Mg1.75Nb0.25Ni) has beneficial effect on the formation kinetic of Mg2Ni-based nano-crystallites. Electrode made from the 20h milled product using initial composition of Mg1.75Nb0.25Ni exhibited a high discharge capacity of 600mAhg-1 and relatively longer discharge life. Such electrode showed a microstructure consisting of an amorphous core surrounded by nano-crystallites.

  15. Ternary fission of nuclei into comparable fragments

    SciTech Connect

    Karpeshin, F. F.

    2015-07-15

    The problem of nuclear fission into three comparable fragments is considered. A mechanism of true ternary fission is proposed. In contrast to sequential fission, where the three fragments arise upon two sequential events of binary fission, the mechanism in question relies on a scenario that originally involves fission into three fragments. This mechanism is driven by a hexadecapole deformation of the fissioning nucleus, in contrast to binary fission associated with quadrupole vibrations of the nuclear surface. The fragment-mass ratios are estimated. The dynamics of formation of collinear fragments and their subsequent motion in opposite directions is traced. The calculated probability of true ternary fission complies with observed values.

  16. Ternary fission of nuclei into comparable fragments

    NASA Astrophysics Data System (ADS)

    Karpeshin, F. F.

    2015-07-01

    The problem of nuclear fission into three comparable fragments is considered. A mechanism of true ternary fission is proposed. In contrast to sequential fission, where the three fragments arise upon two sequential events of binary fission, the mechanism in question relies on a scenario that originally involves fission into three fragments. This mechanism is driven by a hexadecapole deformation of the fissioning nucleus, in contrast to binary fission associated with quadrupole vibrations of the nuclear surface. The fragment-mass ratios are estimated. The dynamics of formation of collinear fragments and their subsequent motion in opposite directions is traced. The calculated probability of true ternary fission complies with observed values.

  17. Mechanical properties, anisotropy and hardness of group IVA ternary spinel nitrides

    NASA Astrophysics Data System (ADS)

    Ding, Ying-Chun; Chen, Min

    2013-10-01

    In this work, new ternary cubic spinel structures are designed by the substitutional method. The structures, elasticity properties, intrinsic hardness and Debye temperature of the cubic ternary spinel nitrides are studied by first principles based on the density-functional theory. The results show that γ-CSn2N4, γ-SiC2N4, γ-GeC2N4 and γ-SnC2N4 are not mechanically stable. The elastic constants Cij of these cubic spinel structures are obtained using the stress-strain method. Derived elastic constants, such as bulk modulus, shear modulus, Young's modulus, Poisson coefficient and brittle/ductile behaviour are estimated using Voigt-Reuss-Hill theories. The B/G value, the Poisson's ratio and anisotropic factor are calculated for eight ternary stable crystals. Based on the microscopic hardness model, we further estimate the Vickers hardness of all the stable crystals. From the calculated hardness of the stable group IVA ternary spinel nitrides by Gao's and Jiang's methods, it is observed that the stable group IVA ternary spinel nitrides are not superhard materials except for γ-CSi2N4. Furthermore, the Debye temperature for the eight stable crystals is also estimated.

  18. Single Crystal Fibers of Yttria-Stabilized Cubic Zirconia with Ternary Oxide Additions

    NASA Technical Reports Server (NTRS)

    Ritzert, F. J.; Yun, H. M.; Miner, R. V.

    1997-01-01

    Single crystal fibers of yttria (Y2O3)-stabilized cubic zirconia, (ZrO2) with ternary oxide additions were grown using the laser float zone fiber processing technique. Ternary additions to the ZrO2-Y2O3 binary system were studied aimed at increasing strength while maintaining the high coefficient of thermal expansion of the binary system. Statistical methods aided in identifying the most promising ternary oxide candidate (Ta2O5, Sc2O3, and HfO2) and optimum composition. The yttria, range investigated was 14 to 24 mol % and the ternary oxide component ranged from 1 to 5 mol %. Hafnium oxide was the most promising ternary oxide component based on 816 C tensile strength results and ease of fabrication. The optimum composition for development was 81 ZrO2-14 Y203-5 HfO2 based upon the same elevated temperature strength tests. Preliminary results indicate process improvements could improve the fiber performance. We also investigated the effect of crystal orientation on strength.

  19. Thermodynamic properties of semiconductor compounds studied based on Debye-Waller factors

    NASA Astrophysics Data System (ADS)

    Van Hung, Nguyen; Toan, Nguyen Cong; Ba Duc, Nguyen; Vuong, Dinh Quoc

    2015-08-01

    Thermodynamic properties of semiconductor compounds have been studied based on Debye-Waller factors (DWFs) described by the mean square displacement (MSD) which has close relation with the mean square relative displacement (MSRD). Their analytical expressions have been derived based on the statistical moment method (SMM) and the empirical many-body Stillinger-Weber potentials. Numerical results for the MSDs of GaAs, GaP, InP, InSb, which have zinc-blende structure, are found to be in reasonable agreement with experiment and other theories. This paper shows that an elements value for MSD is dependent on the binary semiconductor compound within which it resides.

  20. Structure-based discovery of fiber-binding compounds that reduce the cytotoxicity of amyloid beta

    PubMed Central

    Jiang, Lin; Liu, Cong; Leibly, David; Landau, Meytal; Zhao, Minglei; Hughes, Michael P; Eisenberg, David S

    2013-01-01

    Amyloid protein aggregates are associated with dozens of devastating diseases including Alzheimer’s, Parkinson’s, ALS, and diabetes type 2. While structure-based discovery of compounds has been effective in combating numerous infectious and metabolic diseases, ignorance of amyloid structure has hindered similar approaches to amyloid disease. Here we show that knowledge of the atomic structure of one of the adhesive, steric-zipper segments of the amyloid-beta (Aβ) protein of Alzheimer’s disease, when coupled with computational methods, identifies eight diverse but mainly flat compounds and three compound derivatives that reduce Aβ cytotoxicity against mammalian cells by up to 90%. Although these compounds bind to Aβ fibers, they do not reduce fiber formation of Aβ. Structure-activity relationship studies of the fiber-binding compounds and their derivatives suggest that compound binding increases fiber stability and decreases fiber toxicity, perhaps by shifting the equilibrium of Aβ from oligomers to fibers. DOI: http://dx.doi.org/10.7554/eLife.00857.001 PMID:23878726

  1. Metabolomics-Based Screening of Biofilm-Inhibitory Compounds against Pseudomonas aeruginosa from Burdock Leaf.

    PubMed

    Lou, Zaixiang; Tang, Yuxia; Song, Xinyi; Wang, Hongxin

    2015-09-08

    Screening of anti-biofilm compounds from the burdock leaf based on metabolomics is reported here. The crystal violet assay indicated 34% ethanol elution fraction of burdock leaf could completely inhibit biofilm formation of Pseudomonas aeruginosa at 1 mg·mL(-1). Then, the chemical composition of burdock leaf fraction was analyzed by ultra-performance liquid chromatography-mass spectrometry (UPLC-MS) and 11 active compounds (chlorogenic acid, caffeic acid, p-coumaric acid, quercetin, ursolic acid, rutin, cynarin, luteolin, crocin, benzoic acid, and Tenacissoside I) were identified. Lastly, UPLC-MS analysis was employed to obtain the metabolic fingerprints of burdock leaf fractions before and after inhibiting the biofilm of Pseudomonas aeruginosa. The metabolic fingerprints were transformed to data, analyzed with PLS-DA (partial least squares discriminant analysis) and the peaks whose area was significantly changed were found out. Thus, 81 compounds were screened as potential anti-biofilm ingredients. Among them, rutin, ursolic acid, caffeic acid, p-coumaric acid and quercetin were identified and confirmed as the main anti-biofilm compounds in burdock leaf. The study provided basic anti-biofilm profile data for the compounds in burdock leaf, as well as provided a convenient method for fast screening of anti-biofilm compounds from natural plants.

  2. Metabolomics-Based Screening of Biofilm-Inhibitory Compounds against Pseudomonas aeruginosa from Burdock Leaf.

    PubMed

    Lou, Zaixiang; Tang, Yuxia; Song, Xinyi; Wang, Hongxin

    2015-01-01

    Screening of anti-biofilm compounds from the burdock leaf based on metabolomics is reported here. The crystal violet assay indicated 34% ethanol elution fraction of burdock leaf could completely inhibit biofilm formation of Pseudomonas aeruginosa at 1 mg·mL(-1). Then, the chemical composition of burdock leaf fraction was analyzed by ultra-performance liquid chromatography-mass spectrometry (UPLC-MS) and 11 active compounds (chlorogenic acid, caffeic acid, p-coumaric acid, quercetin, ursolic acid, rutin, cynarin, luteolin, crocin, benzoic acid, and Tenacissoside I) were identified. Lastly, UPLC-MS analysis was employed to obtain the metabolic fingerprints of burdock leaf fractions before and after inhibiting the biofilm of Pseudomonas aeruginosa. The metabolic fingerprints were transformed to data, analyzed with PLS-DA (partial least squares discriminant analysis) and the peaks whose area was significantly changed were found out. Thus, 81 compounds were screened as potential anti-biofilm ingredients. Among them, rutin, ursolic acid, caffeic acid, p-coumaric acid and quercetin were identified and confirmed as the main anti-biofilm compounds in burdock leaf. The study provided basic anti-biofilm profile data for the compounds in burdock leaf, as well as provided a convenient method for fast screening of anti-biofilm compounds from natural plants. PMID:26370951

  3. Oxide-based method of making compound semiconductor films and making related electronic devices

    DOEpatents

    Kapur, Vijay K.; Basol, Bulent M.; Leidholm, Craig R.; Roe, Robert A.

    2000-01-01

    A method for forming a compound film includes the steps of preparing a source material, depositing the source material on a base and forming a preparatory film from the source material, heating the preparatory film in a suitable atmosphere to form a precursor film, and providing suitable material to said precursor film to form the compound film. The source material includes oxide-containing particles including Group IB and IIIA elements. The precursor film includes non-oxide Group IB and IIIA elements. The compound film includes a Group IB-IIIA-VIA compound. The oxides may constitute greater than about 95 molar percent of the Group IB elements and greater than about 95 molar percent of the Group IIIA elements in the source material. Similarly, non-oxides may constitute greater than about 95 molar percent of the Group IB elements and greater than about 95 molar percent of the Group IIIA elements in the precursor film. The molar ratio of Group IB to Group IIIA elements in the source material may be greater than about 0.6 and less than about 1.0, or substantially greater that 1.0, in which case this ratio in the compound film may be reduced to greater than about 0.6 and less than about 1.0. The source material may be prepared as an ink from particles in powder form. The oxide-containing particles may include a dopant, as may the compound film. Compound films including a Group IIB-IVA-VA compound may be substituted using appropriate substitutions in the method. The method, also, is applicable to fabrication of solar cells and other electronic devices.

  4. Thin films of mixed metal compounds

    DOEpatents

    Mickelsen, R.A.; Chen, W.S.

    1985-06-11

    Disclosed is a thin film heterojunction solar cell, said heterojunction comprising a p-type I-III-IV[sub 2] chalcopyrite substrate and an overlying layer of an n-type ternary mixed metal compound wherein said ternary mixed metal compound is applied to said substrate by introducing the vapor of a first metal compound to a vessel containing said substrate from a first vapor source while simultaneously introducing a vapor of a second metal compound from a second vapor source of said vessel, said first and second metals comprising the metal components of said mixed metal compound; independently controlling the vaporization rate of said first and second vapor sources; reducing the mean free path between vapor particles in said vessel, said gas being present in an amount sufficient to induce homogeneity of said vapor mixture; and depositing said mixed metal compound on said substrate in the form of a uniform composition polycrystalline mixed metal compound. 5 figs.

  5. Zone leveling and solution growth of complex compound semiconductors in space

    NASA Technical Reports Server (NTRS)

    Bachmann, K. J.

    1986-01-01

    A research program on complex semiconducting compounds and alloys was completed that addressed the growth of single crystals of CdSe(y)Te(1-y), Zn(x)Cd(1-x)Te, Mn(x)Cd(1-x)Te, InP(y)As(1-y) and CuInSe2 and the measurement of fundamental physico-chemical properties characterizing the above materials. The purpose of this ground based research program was to lay the foundations for further research concerning the growth of complex ternary compound semiconductors in a microgravity environment.

  6. Excitons in semiconducting superlattices, quantum wells, and ternary alloys

    SciTech Connect

    Sturge, M.D. . Dept. of Physics); Nahory, R.E.; Tamargo, M.C. )

    1990-08-22

    It is now possible to fabricated semiconducting layered structures with precisely defined layer thicknesses of a few atomic diameters. Examples are the quantum well'' and the superlattice'' structures, in which semiconductors with different band gaps are interleaved. Microstructures'' can be produced from this material by patterning and etching them on a small ({approximately}10nm) scale. Their electronic properties are quite different from those of the constituents and offer interesting new possibilities both in device design and in basic physics. This proposal aims to improve our understanding of optically excited states ( excitons'' and electron-hole plasmas'') in these structures. Work will also continue on ternary alloys, primarily to establish if the alloy disorder produces a mobility edge for excitons, and on II-VI compounds, where the principal interest at present is in the nature of the exciton-phonon coupling.

  7. Ternary metal-rich sulfide with a layered structure

    DOEpatents

    Franzen, Hugo F.; Yao, Xiaoqiang

    1993-08-17

    A ternary Nb-Ta-S compound is provided having the atomic formula, Nb.sub.1.72 Ta.sub.3.28 S.sub.2, and exhibiting a layered structure in the sequence S-M3-M2-M1-M2-M3-S wherein S represents sulfur layers and M1, M2, and M3 represent Nb/Ta mixed metal layers. This sequence generates seven sheets stacked along the [001] direction of an approximate body centered cubic crystal structure with relatively weak sulfur-to-sulfur van der Waals type interactions between adjacent sulfur sheets and metal-to-metal bonding within and between adjacent mixed metal sheets.

  8. Thermoelectric properties of Mg2Si-based compounds synthesized partially using magnesium alloy

    NASA Astrophysics Data System (ADS)

    Itoh, Takashi; Hagio, Kento

    2012-06-01

    Mg2Si compounds are promising eco-friendly thermoelectric materials because both constituent elements of Mg and Si have no toxicity and exist richly in earth crust. We have a plan to use the compounds in the applications that convert waste heat in the temperature range (600-900 K) into electric power. However, the thermoelectric performance of the compounds has not yet reached to the practical use level. In addition, the compounds don't have durability in the thermoelectric performance under atmospheric circumstances in the temperature range of 750-900 K. These issues have to be solved for the practical use. In our previous work, we obtained knowledge that Al doping in Mg2Si lower the electrical resistivity and improved the thermoelectric performance. We newly attempted to use a magnesium alloy (AZ61) that includes the main three elements of aluminum (5.8-7.2 wt%), zinc (0.4-1.5 wt%) and manganese (0.15-0.35 wt%) in order to synthesize the Mg2Si-based compounds. The Mg2Si-based compound powders were synthesized from the mixture of silicon powder, AZ61 chips and Mg powder by the liquid-solid phase reaction method. The compound powders were sintered by the pulse discharge sintering method. The influence of mixing ratio of two metals of AZ61 and pure Mg on the thermoelectric properties was investigated. Addition of AZ61 greatly decreased the electrical resistivity as well as Al-doped Mg2Si and the thermoelectric performance had improved most in the 50wt%AZ61 sample.

  9. A Ternary Phase Diagram for a Less Hazardous System

    NASA Astrophysics Data System (ADS)

    Udale, Barbara A.; Wells, John D.

    1995-12-01

    The ternary phase diagram for the partially miscible liquid system n-propanol-n-heptane-water can be determined readily in an undergraduate laboratory experiment. The coexistence curve is obtained from titration results. Tie lines are then estimated from the compositions of pairs of phases in equilibrium, the propanol concentrations being determined by gas chromatography. The reagents are less hazardous than those of the classic acetic acid-chloroform-water system, and the gas chromatographic analysis has more interest for students than the acid-base titrations of the older experiment.

  10. All Spin Artificial Neural Networks Based on Compound Spintronic Synapse and Neuron.

    PubMed

    Zhang, Deming; Zeng, Lang; Cao, Kaihua; Wang, Mengxing; Peng, Shouzhong; Zhang, Yue; Zhang, Youguang; Klein, Jacques-Olivier; Wang, Yu; Zhao, Weisheng

    2016-08-01

    Artificial synaptic devices implemented by emerging post-CMOS non-volatile memory technologies such as Resistive RAM (RRAM) have made great progress recently. However, it is still a big challenge to fabricate stable and controllable multilevel RRAM. Benefitting from the control of electron spin instead of electron charge, spintronic devices, e.g., magnetic tunnel junction (MTJ) as a binary device, have been explored for neuromorphic computing with low power dissipation. In this paper, a compound spintronic device consisting of multiple vertically stacked MTJs is proposed to jointly behave as a synaptic device, termed as compound spintronic synapse (CSS). Based on our theoretical and experimental work, it has been demonstrated that the proposed compound spintronic device can achieve designable and stable multiple resistance states by interfacial and materials engineering of its components. Additionally, a compound spintronic neuron (CSN) circuit based on the proposed compound spintronic device is presented, enabling a multi-step transfer function. Then, an All Spin Artificial Neural Network (ASANN) is constructed with the CSS and CSN circuit. By conducting system-level simulations on the MNIST database for handwritten digital recognition, the performance of such ASANN has been investigated. Moreover, the impact of the resolution of both the CSS and CSN and device variation on the system performance are discussed in this work. PMID:27214913

  11. A Risk-Based Strategy for Evaluating Mitigation Options for Process-Formed Compounds in Food

    PubMed Central

    Brorby, Gregory P.; Krishan, Mansi

    2016-01-01

    Processing (eg, cooking, grinding, drying) has changed the composition of food throughout the course of human history; however, awareness of process-formed compounds, and the potential need to mitigate exposure to those compounds, is a relatively recent phenomenon. In May 2015, the North American Branch of the International Life Sciences Institute (ILSI North America) Technical Committee on Food and Chemical Safety held a workshop on the risk-based process for mitigation of process-formed compounds. This workshop aimed to gain alignment from academia, government, and industry on a risk-based process for proactively assessing the need for and benefit of mitigation of process-formed compounds, including criteria to objectively assess the impact of mitigation as well as research needed to support this process. Workshop participants provided real-time feedback on a draft framework in the form of a decision tree developed by the ILSI North America Technical Committee on Food and Chemical Safety to a panel of experts, and they discussed the importance of communicating the value of such a process to the larger scientific community and, ultimately, the public. The outcome of the workshop was a decision tree that can be used by the scientific community and could form the basis of a global approach to assessing the risks associated with mitigation of process-formed compounds. PMID:27102178

  12. CRISPR-Cas9-based target validation for p53-reactivating model compounds

    PubMed Central

    Wanzel, Michael; Vischedyk, Jonas B; Gittler, Miriam P; Gremke, Niklas; Seiz, Julia R; Hefter, Mirjam; Noack, Magdalena; Savai, Rajkumar; Mernberger, Marco; Charles, Joël P; Schneikert, Jean; Bretz, Anne Catherine; Nist, Andrea; Stiewe, Thorsten

    2015-01-01

    Inactivation of the p53 tumor suppressor by Mdm2 is one of the most frequent events in cancer, so compounds targeting the p53-Mdm2 interaction are promising for cancer therapy. Mechanisms conferring resistance to p53-reactivating compounds are largely unknown. Here we show using CRISPR-Cas9–based target validation in lung and colorectal cancer that the activity of nutlin, which blocks the p53-binding pocket of Mdm2, strictly depends on functional p53. In contrast, sensitivity to the drug RITA, which binds the Mdm2-interacting N terminus of p53, correlates with induction of DNA damage. Cells with primary or acquired RITA resistance display cross-resistance to DNA crosslinking compounds such as cisplatin and show increased DNA cross-link repair. Inhibition of FancD2 by RNA interference or pharmacological mTOR inhibitors restores RITA sensitivity. The therapeutic response to p53-reactivating compounds is therefore limited by compound-specific resistance mechanisms that can be resolved by CRISPR-Cas9-based target validation and should be considered when allocating patients to p53-reactivating treatments. PMID:26595461

  13. Using a Ternary Diagram to Display a System's Evolving Energy Distribution

    NASA Astrophysics Data System (ADS)

    Brazzle, Bob; Tapp, Anne

    2016-04-01

    A ternary diagram is a graphical representation used for systems with three components. They are familiar to mineralogists (who typically use them to categorize varieties of solid solution minerals such as feldspar) but are not yet widely used in the physics community. Last year the lead author began using ternary diagrams in his introductory (calculus-based) physics course in a novel context—tracking the distribution of energy in a system as it transforms among three categories (e.g., gravitational, kinetic, and thermal) or transfers among three objects (e.g., inductor, capacitor, and resistor). The ternary diagram has some significant advantages over other graphical representations of energy distributions: an entire scenario can appear in a single plot, even when using very small time steps. This also means that the plot can be used to compare relative rates of energy change during various processes. Our goal for this paper is to introduce the ternary diagram and discuss these advantages in hopes that this will stimulate broader use of ternary diagrams and further research into their educational utility.

  14. Ternary Dy-Er-Al magnetic refrigerants

    DOEpatents

    Gschneidner, Jr., Karl A.; Takeya, Hiroyuki

    1995-07-25

    A ternary magnetic refrigerant material comprising (Dy.sub.1-x Er.sub.x)Al.sub.2 for a magnetic refrigerator using the Joule-Brayton thermodynamic cycle spanning a temperature range from about 60K to about 10K, which can be adjusted by changing the Dy to Er ratio of the refrigerant.

  15. Ternary Dy-Er-Al magnetic refrigerants

    DOEpatents

    Gschneidner, K.A. Jr.; Takeya, Hiroyuki

    1995-07-25

    A ternary magnetic refrigerant material comprising (Dy{sub 1{minus}x}Er{sub x})Al{sub 2} for a magnetic refrigerator using the Joule-Brayton thermodynamic cycle spanning a temperature range from about 60K to about 10K, which can be adjusted by changing the Dy to Er ratio of the refrigerant. 29 figs.

  16. Does Science Also Prefer a Ternary Pattern?

    ERIC Educational Resources Information Center

    Pogliani, L.; Klein, D. J.; Balaban, A. T.

    2006-01-01

    Through the importance of the number three in our culture and the strange preference for a ternary pattern of our nature one can perceive how and why number theory degraded to numerology. The strong preference of our minds for simple patterns can be read as the key to understanding not only the development of numerology, but also why scientists…

  17. TERNARY ALLOYS OF URANIUM, COLUMBIUM, AND ZIRCONIUM

    DOEpatents

    Foote, F.G.

    1960-08-01

    Ternary alloys of uranium are described which are useful as neutron- reflecting materials in a fast neutron reactor. They are especially resistant to corrosion caused by oxidative processes of gascous or aqueous origin and comprise uranium as the predominant metal with zirconiunn and niobium wherein the total content of the minor alloying elements is between 2 and 8% by weight.

  18. Microstructural Investigations On Ni-Ta-Al Ternary Alloys

    SciTech Connect

    Negache, M.; Souami, N.

    2010-01-05

    The Ni-Al-Ta ternary alloys in the Ni-rich part present complex microstructures. They are composed of multiple phases that are formed according to the nominal composition of the alloy, primary Ni(gamma), Ni{sub 3}Al(gamma'), Ni{sub 6}AlTa(tau{sub 3}), Ni{sub 3}Ta(delta) or in equilibrium: two solid phases (gamma'-tau{sub 3}), (tau{sub 3}-delta), (tau{sub 3}-gamma), (gamma-delta) or three solid phases (gamma'-tau{sub 3}-delta). The nature and the volume fraction of these phases give these alloys very interesting properties at high temperature, and this makes them attractive for specific applications. We have developed a series of ternary alloys in electric arc furnace, determining their solidification sequences using Differential Thermal Analysis (DTA), characterized by SEM-EDS, X-ray diffraction and by a microhardness tests. The follow-up results made it possible to make a correlation between the nature of the formed phases and their solidifying way into the Ni{sub 75}Al{sub x}Ta{sub y} (x+y = 25at.%) system, which are varied and complex. In addition to the solid solution Ni (gamma), the formed intermetallics compounds (gamma', tau{sub 3} and delta) has been identified and correlated with a complex balance between phases.We noticed that the hardness increases with the tantalum which has a hardening effect and though the compound Ni{sub 3}Ta(delta) is the hardest. The below results provide a better understanding of the complex microstructure of these alloys.

  19. Creation of ternary multicomponent crystals by exploitation of charge-transfer interactions.

    PubMed

    Seaton, Colin C; Blagden, Nicholas; Munshi, Tasnim; Scowen, Ian J

    2013-08-01

    Four new ternary crystalline molecular complexes have been synthesised from a common 3,5-dinitrobenzoic acid (3,5-dnda) and 4,4'-bipyridine (bipy) pairing with a series of amino-substituted aromatic compounds (4-aminobenzoic acid (4-aba), 4-(N,N-dimethylamino)benzoic acid (4-dmaba), 4-aminosalicylic acid (4-asa) and sulfanilamide (saa)). The ternary crystals were created through the application of complementary charge transfer and hydrogen-bonding interactions. For these systems a dimer was created through a charge-transfer interaction between two of the components, while hydrogen bonding between the third molecule and this dimer completed the construction of the ternary co-crystal. All resulting structures display the same acid⋅⋅⋅pyridine interaction between 3,5-dnba and bipy. However, changing the third component causes the proton of this bond to shift from neutral OH⋅⋅⋅N to a salt form, O(-) ⋅⋅⋅HN(+) , as the nature of the group hydrogen bonding to the carboxylic acid was changed. This highlights the role of the crystal environment on the level of proton transfer and the utility of ternary systems for the study of this process. PMID:23794534

  20. Phase Equilibria of the Fe-Ni-Sn Ternary System at 270°C

    NASA Astrophysics Data System (ADS)

    Huang, Tzu-Ting; Lin, Shih-Wei; Chen, Chih-Ming; Chen, Pei Yu; Yen, Yee-Wen

    2016-07-01

    The Fe-42 wt.% Ni alloy, also known as a 42 invar alloy (Alloy 42), is used as a lead-frame material because its thermal expansion coefficient is much closer to Si substrate than Cu or Ni substrates. In order to enhance the wettability between the substrate and solder, the Sn layer was commonly electroplated onto the Alloy 42 surface. A clear understanding of the phase equilibria of the Fe-Ni-Sn ternary system is necessary to ensure solder-joint reliability between Sn and Fe-Ni alloys. To determine the isothermal section of the Fe-Ni-Sn ternary system at 270°C, 26 Fe-Ni-Sn alloys with different compositions were prepared. The experimental results confirmed the presence of the Fe3Ni and FeNi phases at 270°C. Meanwhile, it observed that the isothermal section of the Fe-Ni-Sn ternary system was composed of 11 single-phase regions, 19 two-phase regions and nine tie-triangles. Moreover, no ternary compounds were found in the Fe-Ni-Sn system at 270°C.

  1. Amoebae-Based Screening Reveals a Novel Family of Compounds Restricting Intracellular Legionella pneumophila.

    PubMed

    Harrison, Christopher F; Chiriano, Gianpaolo; Finsel, Ivo; Manske, Christian; Hoffmann, Christine; Steiner, Bernhard; Kranjc, Agata; Patthey-Vuadens, Ophelie; Kicka, Sébastien; Trofimov, Valentin; Ouertatani-Sakouhi, Hajer; Soldati, Thierry; Scapozza, Leonardo; Hilbi, Hubert

    2015-07-10

    The causative agent of Legionnaires' disease, Legionella pneumophila, grows in environmental amoebae and mammalian macrophages within a distinct compartment, the 'Legionella-containing vacuole' (LCV). Intracellular bacteria are protected from many antibiotics, and thus are notoriously difficult to eradicate. To identify novel compounds that restrict intracellular bacterial replication, we previously developed an assay based on a coculture of amoebae and GFP-producing L. pneumophila. This assay was used to screen a pathway-based, highly diverse chemical library, referred to as the Sinergia library. In this work, we chose to focus on a group of 11 hit compounds, the majority of which originated from the query molecule CN585, a compound that targets the protein phosphatase calcineurin. Further studies on 78 related compound variants revealed crucial structural attributes, namely a triple-ring scaffold with a central triazine moiety, substituted in positions 3 and 5 by two piperidine or pyrrolidine rings, and in position 1 by an amine group bearing a single aliphatic chain moiety. The most effective compound, ZINC00615682, inhibited intracellular replication of L. pneumophila with an IC50 of approximately 20 nM in Acanthamoeba castellanii and slightly less efficiently in Dictyostelium discoideum or macrophages. Pharmacological and genetic attempts to implicate calcineurin in the intracellular replication of L. pneumophila failed. Taken together, these results show that the amoebae-based screen and structure-activity relationship analysis is suitable for the identification of novel inhibitors of the intracellular replication of L. pneumophila. The most potent compound identified in this study targets (an) as yet unidentified host factor(s). PMID:27622823

  2. Exploration of the ferroelectric properties of a new Titanium-based compound

    NASA Astrophysics Data System (ADS)

    Federicci, Remi; Popa, Florin; Brohan, Luc; Baptiste, Benoit; Beneut, Keevin; Giura, Poala; Finocchi, Fabio; Shukla, Abhay; Leridon, Brigitte

    Even though ferroelectric materials are well known and widely used in many applied fields, the families of compounds exhibiting ferroelectricity are just a few. Among them, BaTiO3 and its substitution-related compounds play a major role and have been widely investigated. We present here an experimental study on a new titanium-based perovskite structure. The synthesis and structural characterization (through XRD and Raman spectroscopy) of this material will be exposed, in excellent agreement with DFT calculations. We will demonstrate possible ferroelectricity at room temperature and discuss the probable microscopic mechanisms at play in this material.

  3. New color image encryption algorithm based on compound chaos mapping and hyperchaotic cellular neural network

    NASA Astrophysics Data System (ADS)

    Li, Jinqing; Bai, Fengming; Di, Xiaoqiang

    2013-01-01

    We propose an image encryption/decryption algorithm based on chaotic control parameter and hyperchaotic system with the composite permutation-diffusion structure. Compound chaos mapping is used to generate control parameters in the permutation stage. The high correlation between pixels is shuffled. In the diffusion stage, compound chaos mapping of different initial condition and control parameter generates the diffusion parameters, which are applied to hyperchaotic cellular neural networks. The diffusion key stream is obtained by this process and implements the pixels' diffusion. Compared with the existing methods, both simulation and statistical analysis of our proposed algorithm show that the algorithm has a good performance against attacks and meets the corresponding security level.

  4. Screening of Panamanian Plant Extracts for Pesticidal Properties and HPLC-Based Identification of Active Compounds

    PubMed Central

    Guldbrandsen, Niels; De Mieri, Maria; Gupta, Mahabir; Seiser, Tobias; Wiebe, Christine; Dickhaut, Joachim; Reingruber, Rüdiger; Sorgenfrei, Oliver; Hamburger, Matthias

    2015-01-01

    A library of 600 taxonomically diverse Panamanian plant extracts was screened for fungicidal, insecticidal, and herbicidal activities. A total of 19 active extracts were submitted to HPLC-based activity profiling, and extracts of Bocconia frutescens, Miconia affinis, Myrcia splendens, Combretum aff. laxum, and Erythroxylum macrophyllum were selected for the isolation of compounds. Chelerythrine (2), macarpine (3), dihydrosanguinarine (5), and arjunolic acid (8) showed moderate-to-good fungicidal activity. Myricetin-3-O-(6’’-O-galloyl)-β-galactopyranoside (13) showed moderate insecticidal activity, but no compound with herbicidal activity was identified. PMID:26839818

  5. Ab-initio modeling of an anion C- 60 pseudopotential for fullerene-based compounds

    NASA Astrophysics Data System (ADS)

    Vrubel, Ivan I.; Polozkov, Roman G.; Ivanov, Vadim K.

    2016-08-01

    An anion C- 60 pseudopotential is determined from an ab-initio-based approach. First, ab-initio calculations are performed to calculate the electronic charge density and the total electrostatic potential. Second, the effective dependence of the pseudopotential on the radial degree of freedom is extracted from the angular average of the total electrostatic potential. Finally, the resulting effective pseudopotential is fitted to a simple analytical form which can be applied in further dynamical simulations of fullerene-based compounds.

  6. PMGA and its application in area and power optimization for ternary FPRM circuit

    NASA Astrophysics Data System (ADS)

    Pengjun, Wang; Kangping, Li; Huihong, Zhang

    2016-01-01

    Based on the research of population migration algorithms (PMAs), a population migration genetic algorithm (PMGA) is proposed, combining a PMA with a genetic algorithm. A scheme of area and power optimization for a ternary FPRM circuit is proposed by using the PMGA. Firstly, according to the ternary FPRM logic function expression, area and power estimation models are established. Secondly, the PMGA is used to search for the best area and power polarity. Finally, 10 MCNC Benchmark circuits are used to verify the effectiveness of the proposed method. The results show that the ternary FPRM circuits optimized by the PMGA saved 13.33% area and 20.00% power on average than the corresponding FPRM circuits optimized by a whole annealing genetic algorithm. Project supported by the Natural Science Foundation of Zhejiang Province (No. LY13F040003), the National Natural Science Foundation of China (Nos. 61234002, 61306041), and the K. C. Wong Magna Fund in Ningbo University.

  7. Binary and ternary cocrystals of sulfa drug acetazolamide with pyridine carboxamides and cyclic amides

    PubMed Central

    Bolla, Geetha; Nangia, Ashwini

    2016-01-01

    A novel design strategy for cocrystals of a sulfonamide drug with pyridine carboxamides and cyclic amides is developed based on synthon identification as well as size and shape match of coformers. Binary adducts of acetazolamide (ACZ) with lactams (valerolactam and caprolactam, VLM, CPR), cyclic amides (2-pyridone, labeled as 2HP and its derivatives MeHP, OMeHP) and pyridine amides (nicotinamide and picolinamide, NAM, PAM) were obtained by manual grinding, and their single crystals by solution crystallization. The heterosynthons in the binary cocrystals of ACZ with these coformers suggested a ternary combination for ACZ with pyridone and nicotinamide. Novel supramolecular synthons of ACZ with lactams and pyridine carboxamides are reported together with binary and ternary cocrystals for a sulfonamide drug. This crystal engineering study resulted in the first ternary cocrystal of acetazolamide with amide coformers, ACZ–NAM–2HP (1:1:1). PMID:27006778

  8. Binary and ternary cocrystals of sulfa drug acetazolamide with pyridine carboxamides and cyclic amides.

    PubMed

    Bolla, Geetha; Nangia, Ashwini

    2016-03-01

    A novel design strategy for cocrystals of a sulfonamide drug with pyridine carboxamides and cyclic amides is developed based on synthon identification as well as size and shape match of coformers. Binary adducts of acetazolamide (ACZ) with lactams (valerolactam and caprolactam, VLM, CPR), cyclic amides (2-pyridone, labeled as 2HP and its derivatives MeHP, OMeHP) and pyridine amides (nicotinamide and picolinamide, NAM, PAM) were obtained by manual grinding, and their single crystals by solution crystallization. The heterosynthons in the binary cocrystals of ACZ with these coformers suggested a ternary combination for ACZ with pyridone and nicotinamide. Novel supramolecular synthons of ACZ with lactams and pyridine carboxamides are reported together with binary and ternary cocrystals for a sulfonamide drug. This crystal engineering study resulted in the first ternary cocrystal of acetazolamide with amide coformers, ACZ-NAM-2HP (1:1:1).

  9. Thermoelectric Properties of ZrNiSn-Based Half-Heusler Compounds

    NASA Astrophysics Data System (ADS)

    Yang, Jihui

    2002-03-01

    An increasing awareness of energy efficiency and environmental concerns has rekindled prospects for automotive and other applications of thermoelectric materials. For instance, getting “free” electric power from waste heat or obtaining cooling power from a solid-state device is very appealing for the automotive industry. ZrNiSn-based half-Heusler compounds show promising transport properties that make these materials of interest for thermoelectric power generation. The talk will focus on the effect on transport properties of alloying and doping on the various sublattices. New high temperature data will be presented that indicate that appropriately modified half-Heusler compounds possess very high power factor and relatively low thermal conductivity, leading to a dimensionless thermoelectric figure of merit ZT of 0.7 at 800 K. This is the highest ZT value for any half-Heusler compound reported so far.

  10. In silico structure-based design and synthesis of novel anti-RSV compounds.

    PubMed

    Cancellieri, Michela; Bassetto, Marcella; Widjaja, Ivy; van Kuppeveld, Frank; de Haan, Cornelis A M; Brancale, Andrea

    2015-10-01

    Respiratory syncytial virus (RSV) is the major cause for respiratory tract disease in infants and young children. Currently, no licensed vaccine or a selective antiviral drug against RSV infections are available. Here, we describe a structure-based drug design approach that led to the synthesis of a novel series of zinc-ejecting compounds active against RSV replication. 30 compounds, sharing a common dithiocarbamate moiety, were designed and prepared to target the zinc finger motif of the M2-1 protein. A library of ∼ 12,000 small fragments was docked to explore the area surrounding the zinc ion. Among these, seven ligands were selected and used for the preparation of the new derivatives. The results reported here may help the development of a lead compound for the treatment of RSV infections. PMID:26259810

  11. MnO2 Nanorods Intercalating Graphene Oxide/Polyaniline Ternary Composites for Robust High-Performance Supercapacitors

    PubMed Central

    Han, Guangqiang; Liu, Yun; Zhang, Lingling; Kan, Erjun; Zhang, Shaopeng; Tang, Jian; Tang, Weihua

    2014-01-01

    New ternary composites of MnO2 nanorods, polyaniline (PANI) and graphene oxide (GO) have been prepared by a two-step process. The 100 nm-long MnO2 nanorods with a diameter ~20 nm are conformably coated with PANI layers and fastened between GO layers. The MnO2 nanorods incorporated ternary composites electrode exhibits significantly increased specific capacitance than PANI/GO binary composite in supercapacitors. The ternary composite with 70% MnO2 exhibits a highest specific capacitance reaching 512 F/g and outstanding cycling performance, with ~97% capacitance retained over 5000 cycles. The ternary composite approach offers an effective solution to enhance the device performance of metal-oxide based supercapacitors for long cycling applications. PMID:24769835

  12. Synthesis of Natural Acylphloroglucinol-Based Antifungal Compounds against Cryptococcus Species.

    PubMed

    Yu, Qian; Ravu, Ranga Rao; Jacob, Melissa R; Khan, Shabana I; Agarwal, Ameeta K; Yu, Bo-Yang; Li, Xing-Cong

    2016-09-23

    Thirty-three natural-product-based acylphloroglucinol derivatives were synthesized to identify antifungal compounds against Cryptococcus spp. that cause the life-threatening disseminated cryptococcosis. In vitro antifungal testing showed that 17 compounds were active against C. neoformans ATCC 90113, C. neoformans H99, and C. gattii ATCC 32609, with minimum inhibitory concentrations (MICs) in the range 1.0-16.7 μg/mL. Analysis of the structure and antifungal activity of these compounds indicated that the 2,4-diacyl- and 2-acyl-4-alkylphloroglucinols were more active than O-alkyl-acylphloroglucinols. The most promising compound found was 2-methyl-1-(2,4,6-trihydroxy-3-(4-isopropylbenzyl)phenyl)propan-1-one (11j), which exhibited potent antifungal activity (MICs, 1.5-2.1 μg/mL) and low cytotoxicity against the mammalian Vero and LLC-PK1 cell lines (IC50 values >50 μg/mL). This compound may serve as a template for further synthesis of new analogues with improved antifungal activity. The findings of the present work may contribute to future antifungal discovery toward pharmaceutical development of new treatments for cryptococcosis. PMID:27584935

  13. Multifractal entropy based adaptive multiwavelet construction and its application for mechanical compound-fault diagnosis

    NASA Astrophysics Data System (ADS)

    He, Shuilong; Chen, Jinglong; Zhou, Zitong; Zi, Yanyang; Wang, Yanxue; Wang, Xiaodong

    2016-08-01

    Compound-fault diagnosis of mechanical equipment is still challenging at present because of its complexity, multiplicity and non-stationarity. In this work, an adaptive redundant multiwavelet packet (ARMP) method is proposed for the compound-fault diagnosis. Multiwavelet transform has two or more base functions and many excellent properties, making it suitable for detecting all the features of compound-fault simultaneously. However, on the other hand, the fixed basis function used in multiwavelet transform may decrease the accuracy of fault extraction; what's more, the multi-resolution analysis of multiwavelet transform in low frequency band may also leave out the useful features. Thus, the minimum sum of normalized multifractal entropy is adopted as the optimization criteria for the proposed ARMP method, while the relative energy ratio of the characteristic frequency is utilized as an effective way in automatically selecting the sensitive frequency bands. Then, The ARMP technique combined with Hilbert transform demodulation analysis is then applied to detect the compound-fault of bevel gearbox and planetary gearbox. The results verify that the proposed method can effectively identify and detect the compound-fault of mechanical equipment.

  14. Electrophysiological evidence for the morpheme-based combinatoric processing of English compounds

    PubMed Central

    Fiorentino, Robert; Naito-Billen, Yuka; Bost, Jamie; Fund-Reznicek, Ella

    2014-01-01

    The extent to which the processing of compounds (e.g., “catfish”) makes recourse to morphological-level representations remains a matter of debate. Moreover, positing a morpheme-level route to complex word recognition entails not only access to morphological constituents, but also combinatoric processes operating on the constituent representations; however, the neurophysiological mechanisms subserving decomposition, and in particular morpheme combination, have yet to be fully elucidated. The current study presents electrophysiological evidence for the morpheme-based processing of both lexicalized (e.g., “teacup”) and novel (e.g., “tombnote”) visually-presented English compounds; these brain responses appear prior to and are dissociable from the eventual overt lexical decision response. The electrophysiological results reveal increased negativities for conditions with compound structure, including effects shared by lexicalized and novel compounds, as well as effects unique to each compound type, which may be related to aspects of morpheme combination. These findings support models positing across-the-board morphological decomposition, counter to models proposing that putatively complex words are primarily or solely processed as undecomposed representations, and motivate further electrophysiological research toward a more precise characterization of the nature and neurophysiological instantiation of complex word recognition. PMID:24279696

  15. High-Throughput Yeast-Based Reporter Assay to Identify Compounds with Anti-inflammatory Potential.

    PubMed

    Garcia, G; Santos, C Nunes do; Menezes, R

    2016-01-01

    The association between altered proteostasis and inflammatory responses has been increasingly recognized, therefore the identification and characterization of novel compounds with anti-inflammatory potential will certainly have a great impact in the therapeutics of protein-misfolding diseases such as degenerative disorders. Although cell-based screens are powerful approaches to identify potential therapeutic compounds, establishing robust inflammation models amenable to high-throughput screening remains a challenge. To bridge this gap, we have exploited the use of yeasts as a platform to identify lead compounds with anti-inflammatory properties. The yeast cell model described here relies on the high-degree homology between mammalian and yeast Ca(2+)/calcineurin pathways converging into the activation of NFAT and Crz1 orthologous proteins, respectively. It consists of a recombinant yeast strain encoding the lacZ gene under the control of Crz1-recongition elements to facilitate the identification of compounds interfering with Crz1 activation through the easy monitoring of β-galactosidase activity. Here, we describe in detail a protocol optimized for high-throughput screening of compounds with potential anti-inflammatory activity as well as a protocol to validate the positive hits using an alternative β-galactosidase substrate. PMID:27613055

  16. Development of diagnostic SPR based biosensor for the detection of pharmaceutical compounds in saliva

    NASA Astrophysics Data System (ADS)

    Sonny, Susanna; Sesay, Adama M.; Virtanen, Vesa

    2010-11-01

    The aim of the study is to develop diagnostic tests for the detection of pharmaceutical compounds in saliva. Oral fluid is increasingly being considered as an ideal sample matrix. It can be collected non-invasively and causes less stress to the person being tested. The detection of pharmaceutical compounds and drugs in saliva can give valuable information on individual bases on dose response, usage, characterization and clinical diagnostics. Surface plasmon resonance (SPR) is a highly sensitive, fast and label free analytical technique for the detection of molecular interactions. The specific binding of measured analyte onto the active gold sensing surface of the SPR device induces a refractive index change that can be monitored. To monitor these pharmaceutical compounds in saliva the immunoassays were developed using a SPR instrument. The instrument is equipped with a 670nm laser diode and has two sensing channels. Monoclonal antibodies against the pharmaceutical compounds were used to specifically recognise and capture the compounds which intern will have an effect of the refractive index monitored. Preliminary results show that the immunoassays for cocaine and MDMA (3,4-methylenedioxymethamphetamine) are very sensitive and have linear ranges of 0.01 pg/ml - 1 ng/ml and 0.1 pg/ml - 100 ng/ml, respectively.

  17. Electrophysiological evidence for the morpheme-based combinatoric processing of English compounds.

    PubMed

    Fiorentino, Robert; Naito-Billen, Yuka; Bost, Jamie; Fund-Reznicek, Ella

    2014-01-01

    The extent to which the processing of compounds (e.g., "catfish") makes recourse to morphological-level representations remains a matter of debate. Moreover, positing a morpheme-level route to complex word recognition entails not only access to morphological constituents, but also combinatoric processes operating on the constituent representations; however, the neurophysiological mechanisms subserving decomposition, and in particular morpheme combination, have yet to be fully elucidated. The current study presents electrophysiological evidence for the morpheme-based processing of both lexicalized (e.g., "teacup") and novel (e.g., "tombnote") visually presented English compounds; these brain responses appear prior to and are dissociable from the eventual overt lexical decision response. The electrophysiological results reveal increased negativities for conditions with compound structure, including effects shared by lexicalized and novel compounds, as well as effects unique to each compound type, which may be related to aspects of morpheme combination. These findings support models positing across-the-board morphological decomposition, counter to models proposing that putatively complex words are primarily or solely processed as undecomposed representations, and motivate further electrophysiological research toward a more precise characterization of the nature and neurophysiological instantiation of complex word recognition. PMID:24279696

  18. Thermodynamic Approach to Phase Coexistence in Ternary Phospholipid-Cholesterol Mixtures

    NASA Astrophysics Data System (ADS)

    Wolff, J.; Marques, C. M.; Thalmann, F.

    2011-03-01

    We introduce a simple and predictive model for determining the phase stability of ternary phospholipid-cholesterol mixtures. Assuming that competition between the liquid and gel order of the phospholipids is the main driving force behind lipid segregation, we derive a Gibbs free energy of mixing, based on the thermodynamic properties of the lipids main transition. A numerical approach was devised that enables the fast and efficient determination of the ternary diagrams associated with our Gibbs free energy. The computed phase coexistence diagram of DOPC/DPPC/cholesterol reproduces well-known features for this system at 10°C, as well as its evolution with temperature.

  19. 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.

  20. Clinical studies with oral lipid based formulations of poorly soluble compounds

    PubMed Central

    Fatouros, Dimitrios G; Karpf, Ditte M; Nielsen, Flemming S; Mullertz, Anette

    2007-01-01

    This work is an attempt to give an overview of the clinical data available on lipid based formulations. Lipid and surfactant based formulations are recognized as a feasible approach to improve bioavailability of poorly soluble compounds. However not many clinical studies have been published so far. Several drug products intended for oral administration have been marketed utilizing lipid and surfactant based formulations. Sandimmune® and Sandimmune Neoral® (cyclosporin A, Novartis), Norvir® (ritonavir), and Fortovase® (saquinavir) have been formulated in self-emulsifying drug delivery systems (SEDDS). This review summarizes published pharmacokinetic studies of orally administered lipid based formulations of poorly aqueous soluble drugs in human subjects. Special attention has been paid to the physicochemical characteristics of the formulations, when available and the impact of these properties on the in vivo performance of the formulation. Equally important is the effect of concurrent food intake on the bioavailability of poorly soluble compounds. The effect of food on the bioavailability of compounds formulated in lipid and surfactant based formulations is also reviewed. PMID:18472981

  1. A Perturbation Based Decomposition of Compound-Evoked Potentials for Characterization of Nerve Fiber Size Distributions.

    PubMed

    Szlavik, Robert B

    2016-02-01

    The characterization of peripheral nerve fiber distributions, in terms of diameter or velocity, is of clinical significance because information associated with these distributions can be utilized in the differential diagnosis of peripheral neuropathies. Electro-diagnostic techniques can be applied to the investigation of peripheral neuropathies and can yield valuable diagnostic information while being minimally invasive. Nerve conduction velocity studies are single parameter tests that yield no detailed information regarding the characteristics of the population of nerve fibers that contribute to the compound-evoked potential. Decomposition of the compound-evoked potential, such that the velocity or diameter distribution of the contributing nerve fibers may be determined, is necessary if information regarding the population of contributing nerve fibers is to be ascertained from the electro-diagnostic study. In this work, a perturbation-based decomposition of compound-evoked potentials is proposed that facilitates determination of the fiber diameter distribution associated with the compound-evoked potential. The decomposition is based on representing the single fiber-evoked potential, associated with each diameter class, as being perturbed by contributions, of varying degree, from all the other diameter class single fiber-evoked potentials. The resultant estimator of the contributing nerve fiber diameter distribution is valid for relatively large separations in diameter classes. It is also useful in situations where the separation between diameter classes is small and the concomitant single fiber-evoked potentials are not orthogonal.

  2. Research on the image fusion and target extraction based on bionic compound eye system

    NASA Astrophysics Data System (ADS)

    Zhang, Shaowei; Hao, Qun; Song, Yong; Wang, Zihan; Zhang, Kaiyu; Zhang, Shiyu

    2015-08-01

    People attach more and more importance to bionic compound eye due to its advantages such as small volume, large field of view and sensitivity to high-speed moving objects. Small field of view and large volume are the disadvantages of traditional image sensor and in order to avoid these defects, this paper intends to build a set of compound eye system based on insect compound eye structure and visual processing mechanism. In the center of this system is the primary sensor which has high resolution ratio. The primary sensor is surrounded by the other six sensors which have low resolution ratio. Based on this system, this paper will study the target image fusion and extraction method by using plane compound eye structure. This paper designs a control module which can combine the distinguishing features of high resolution image with local features of low resolution image so as to conduct target detection, recognition and location. Compared with traditional ways, the way of high resolution in the center and low resolution around makes this system own the advantages of high resolution and large field of view and enables the system to detect the object quickly and recognize the object accurately.

  3. Multi-class Mode of Action Classification of Toxic Compounds Using Logic Based Kernel Methods.

    PubMed

    Lodhi, Huma; Muggleton, Stephen; Sternberg, Mike J E

    2010-09-17

    Toxicity prediction is essential for drug design and development of effective therapeutics. In this paper we present an in silico strategy, to identify the mode of action of toxic compounds, that is based on the use of a novel logic based kernel method. The technique uses support vector machines in conjunction with the kernels constructed from first order rules induced by an Inductive Logic Programming system. It constructs multi-class models by using a divide and conquer reduction strategy that splits multi-classes into binary groups and solves each individual problem recursively hence generating an underlying decision list structure. In order to evaluate the effectiveness of the approach for chemoinformatics problems like predictive toxicology, we apply it to toxicity classification in aquatic systems. The method is used to identify and classify 442 compounds with respect to the mode of action. The experimental results show that the technique successfully classifies toxic compounds and can be useful in assessing environmental risks. Experimental comparison of the performance of the proposed multi-class scheme with the standard multi-class Inductive Logic Programming algorithm and multi-class Support Vector Machine yields statistically significant results and demonstrates the potential power and benefits of the approach in identifying compounds of various toxic mechanisms.

  4. Selective adsorption for removal of nitrogen compounds from hydrocarbon streams over carbon-based adsorbents

    NASA Astrophysics Data System (ADS)

    Almarri, Masoud S.

    The ultimate goal of this thesis is to develop a fundamental understanding of the role of surface oxygen functional groups on carbon-based adsorbents in the adsorption of nitrogen compounds that are known to be present in liquid fuels. N2 adsorption was used to characterize pore structures. The surface chemical properties of the adsorbents were characterized by X-ray photoelectron spectroscopy (XPS) and temperature-programmed desorption (TPD) techniques with a mass spectrometer to identify and quantify the type and concentration of oxygen functional groups on the basis of CO2 and CO evolution profiles. It was found that although surface area and pore size distribution are important for the adsorption process, they are not primary factors in the adsorption of nitrogen compounds. On the other hand, both the type and concentration of surface oxygen-containing functional groups play an important role in determining adsorptive denitrogenation performance. Higher concentrations of the oxygen functional groups on the adsorbents resulted in a higher adsorption capacity for the nitrogen compounds. A fundamental insight was gained into the contributions of different oxygen functional groups by analyzing the changes in the monolayer maximum adsorption capacity, qm, and the adsorption constant, K, for nitrogen compounds on different activated carbons. Acidic functional groups such as carboxylic acids and carboxylic anhydrides appear to contribute more to the adsorption of quinoline, while the basic oxygen functional groups such as carbonyls and quinones enhance the adsorption of indole. Despite the high number of publications on the adsorptive desulfurization of liquid hydrocarbon fuels, these studies did not consider the presence of coexisting nitrogen compounds. It is well-known that, to achieve ultraclean diesel fuel, sulfur must be reduced to a very low level, where the concentrations of nitrogen and sulfur compounds are comparable. The adsorptive denitrogenation and

  5. On the Dissolution Behavior of Sulfur in Ternary Silicate Slags

    NASA Astrophysics Data System (ADS)

    Kang, Youn-Bae; Park, Joo Hyun

    2011-12-01

    Sulfur dissolution behavior, in terms of sulfide capacity ( C S), in ternary silicate slags (molten oxide slags composed of MO - NO - SiO2, where M and N are Ca, Mn, Fe, and Mg), is discussed based on available experimental data. Composition dependence of the sulfur dissolution, at least in the dilute region of sulfur, may be explained by taking into account the cation-anion first-nearest-neighbor (FNN) interaction (stability of sulfide) and the cation-cation second-nearest-neighbor (SNN) interaction over O anion (oxygen proportions in silicate slags). When the Gibbs energy of a reciprocal reaction MO + NS = MS + NO is positive, the sulfide capacity of slags with virtually no SiO2 or low SiO2 concentration decreases as the concentration of MO increases. However, in some slags, as SiO2 concentration increases, replacing NO by MO at a constant SiO2 concentration may increase sulfide capacity when the basicity of NO is less than that of MO. This phenomenon is observed as rotation of iso- C S lines in ternary silicate slags, and it is explained by simultaneous consideration of the stability of sulfide and oxygen proportions in the silicate slags. It is suggested that a solution model for the prediction of sulfide capacity should be based on the actual dissolution mechanism of sulfur rather than on the simple empirical correlation.

  6. BRCA1-Associated Triple-Negative Breast Cancer and Potential Treatment for Ruthenium-Based Compounds.

    PubMed

    Hongthong, Khwanjira; Ratanaphan, Adisorn

    2016-01-01

    Triple-negative breast cancer (TNBC) is defined by the absence of expression of estrogen receptor (ER), progesterone receptor (PR), and a lack of overexpression or amplification of human epidermal growth factor receptor 2 (HER2). The clinicopathological characteristics of TNBC include a high grading, a high rate of cell proliferation and a greater degree of chromosomal rearrangement. Patients with triple-negative breast cancer are more likely to be drug resistant and more difficult to treat, and are also frequently BRCA1 mutants. Methylation of the BRCA1 promoter region is associated with a reduction of the BRCA1 mRNA level. TNBC patients with a methylated BRCA1 had a better disease-free survival compared with those with non-methylated BRCA1. From a therapeutic perspective, the expression level of BRCA1 has been a major determinant of the responses to different classes of chemotherapy. BRCA1-dysfunctional tumors are hypersensitive to DNA damaging chemotherapeutic agents like platinum drugs. Although platinum based drugs are currently widely used as conventional chemotherapeutic drugs in breast cancer chemotherapy, their use has several disadvantages. It is therefore of interest to seek out alternative therapeutic metal-based compounds that could overcome the limitations of these platinum based drugs. Ruthenium-based compounds could be the most promising alternative to the platinum drugs. This review highlights the use of BRCA1 as a predictive marker as well as for a potential drug target for anticancer ruthenium compounds.

  7. Plasmonic spectral tunability of conductive ternary nitrides

    NASA Astrophysics Data System (ADS)

    Kassavetis, S.; Bellas, D. V.; Abadias, G.; Lidorikis, E.; Patsalas, P.

    2016-06-01

    Conductive binary transition metal nitrides, such as TiN and ZrN, have emerged as a category of promising alternative plasmonic materials. In this work, we show that ternary transition metal nitrides such as TixTa1-xN, TixZr1-xN, TixAl1-xN, and ZrxTa1-xN share the important plasmonic features with their binary counterparts, while having the additional asset of the exceptional spectral tunability in the entire visible (400-700 nm) and UVA (315-400 nm) spectral ranges depending on their net valence electrons. In particular, we demonstrate that such ternary nitrides can exhibit maximum field enhancement factors comparable with gold in the aforementioned broadband range. We also critically evaluate the structural features that affect the quality factor of the plasmon resonance and we provide rules of thumb for the selection and growth of materials for nitride plasmonics.

  8. A Classification of Remote Sensing Image Based on Improved Compound Kernels of Svm

    NASA Astrophysics Data System (ADS)

    Zhao, Jianing; Gao, Wanlin; Liu, Zili; Mou, Guifen; Lu, Lin; Yu, Lina

    The accuracy of RS classification based on SVM which is developed from statistical learning theory is high under small number of train samples, which results in satisfaction of classification on RS using SVM methods. The traditional RS classification method combines visual interpretation with computer classification. The accuracy of the RS classification, however, is improved a lot based on SVM method, because it saves much labor and time which is used to interpret images and collect training samples. Kernel functions play an important part in the SVM algorithm. It uses improved compound kernel function and therefore has a higher accuracy of classification on RS images. Moreover, compound kernel improves the generalization and learning ability of the kernel.

  9. Simultaneous Determination of Five Alkaloid Compounds in a Drug Based on a Hydrophilic Monolithic Column by Capillary Electrochromatography.

    PubMed

    Chen, Zongbao; Ye, Qing; Liu, Linghai; Dong, Hongxia

    2016-01-01

    A novel capillary electrochromatography (CEC) method was developed by using a hydrophilic monolithic column for the simultaneous determination of five alkaloids in a drug. The monolithic stationary phase was first prepared via in situ polymerization of acrylamide (AM), glycidyl methacrylate (GMA), N,N'-methylenebisacrylamide (MBA) and 2-acrylamido-2-methyl-1-propane-sulfonic acid (AMPS) in a ternary porogen solvent system consisting of cyclohexanol, dodecanol and toluene. The obtained monolithic stationary phase was subsequently modified by 0.1 mol/L ammonia water for opening epoxide groups of GMA. The separation performance and efficiency of the resulting monolithic column were investigated by the use of five compounds (thiourea, aniline, naphthylamine, diphenylamine and dimethyl acetamide) by CEC. The optimized monolithic column has obtained high column efficiencies with 74,000-121,000 theoretical plates/m. Finally, the prepared monolithic column was used to separate and determine five alkaloids (piperine, nuciferine, kukoline, berberine and tetrandrine) using CEC. Under the conditions of acetonitrile/10 mM phosphate buffer solution (65/35, v/v, pH 8.5) and 15 kV applied voltage, the baseline separation of five alkaloids was achieved. The proposed method has been successfully applied to the determination of berberine in a tablet sample. The percentage of recovery of spiked tablet samples ranged from 93.4 to 108.0% with relative standard deviations (RSDs) <9.20%. PMID:26187925

  10. O-methylation of natural phenolic compounds based on green chemistry using dimethyl carbonate

    NASA Astrophysics Data System (ADS)

    Prakoso, N. I.; Pangestu, P. H.; Wahyuningsih, T. D.

    2016-02-01

    The alkyl aryl ether compounds, of which methyl eugenol and veratraldehyde are the simplest intermediates can be synthesized by reacting eugenol and vanillin with the green reagent dimethyl carbonate (DMC). The reaction was carried out under mild of temperature and pressure. Excellent yields and selective products were obtained (95-96%) after a few hours. In the end of the reaction, the catalysts (base and Phase Transfer Catalyst) can be recovered and regenerated.

  11. Formation mechanism of primary phases and eutectic structures within undercooled Pb-Sb-Sn ternary alloys

    NASA Astrophysics Data System (ADS)

    Wang, Weili; Dai, Fuping; Wei, Bingbo

    2007-08-01

    The solidification characteristics of three types of Pb-Sb-Sn ternary alloys with different primary phases were studied under substantial undercooling conditions. The experimental results show that primary (Pb) and SbSn phases grow in the dendritic mode, whereas primary (Sb) phase exhibits faceted growth in the form of polygonal blocks and long strips. (Pb) solid solution phase displays strong affinity with SbSn intermetallic compound so that they produce various morphologies of pseudobinary eutectics, but it can only grow in the divorced eutectic mode together with (Sb) phase. Although (Sb) solid solution phase and SbSn intermetallic compound may grow cooperatively within ternary eutectic microstructures, they seldom form pseudobinary eutectics independently. The (Pb)+(Sb)+SbSn ternary eutectic structure usually shows lamellar morphology, but appears as anomalous eutectic when its volume fraction becomes small. EDS analyses reveal that all of the three primary (Pb), (Sb) and SbSn phases exhibit conspicuous solute trapping effect during rapid solidification, which results in the remarkable extension of solute solubility.

  12. Carbon Nanomaterials Based Electrochemical Sensors/Biosensors for the Sensitive Detection of Pharmaceutical and Biological Compounds.

    PubMed

    Adhikari, Bal-Ram; Govindhan, Maduraiveeran; Chen, Aicheng

    2015-09-04

    Electrochemical sensors and biosensors have attracted considerable attention for the sensitive detection of a variety of biological and pharmaceutical compounds. Since the discovery of carbon-based nanomaterials, including carbon nanotubes, C60 and graphene, they have garnered tremendous interest for their potential in the design of high-performance electrochemical sensor platforms due to their exceptional thermal, mechanical, electronic, and catalytic properties. Carbon nanomaterial-based electrochemical sensors have been employed for the detection of various analytes with rapid electron transfer kinetics. This feature article focuses on the recent design and use of carbon nanomaterials, primarily single-walled carbon nanotubes (SWCNTs), reduced graphene oxide (rGO), SWCNTs-rGO, Au nanoparticle-rGO nanocomposites, and buckypaper as sensing materials for the electrochemical detection of some representative biological and pharmaceutical compounds such as methylglyoxal, acetaminophen, valacyclovir, β-nicotinamide adenine dinucleotide hydrate (NADH), and glucose. Furthermore, the electrochemical performance of SWCNTs, rGO, and SWCNT-rGO for the detection of acetaminophen and valacyclovir was comparatively studied, revealing that SWCNT-rGO nanocomposites possess excellent electrocatalytic activity in comparison to individual SWCNT and rGO platforms. The sensitive, reliable and rapid analysis of critical disease biomarkers and globally emerging pharmaceutical compounds at carbon nanomaterials based electrochemical sensor platforms may enable an extensive range of applications in preemptive medical diagnostics.

  13. Carbon Nanomaterials Based Electrochemical Sensors/Biosensors for the Sensitive Detection of Pharmaceutical and Biological Compounds.

    PubMed

    Adhikari, Bal-Ram; Govindhan, Maduraiveeran; Chen, Aicheng

    2015-01-01

    Electrochemical sensors and biosensors have attracted considerable attention for the sensitive detection of a variety of biological and pharmaceutical compounds. Since the discovery of carbon-based nanomaterials, including carbon nanotubes, C60 and graphene, they have garnered tremendous interest for their potential in the design of high-performance electrochemical sensor platforms due to their exceptional thermal, mechanical, electronic, and catalytic properties. Carbon nanomaterial-based electrochemical sensors have been employed for the detection of various analytes with rapid electron transfer kinetics. This feature article focuses on the recent design and use of carbon nanomaterials, primarily single-walled carbon nanotubes (SWCNTs), reduced graphene oxide (rGO), SWCNTs-rGO, Au nanoparticle-rGO nanocomposites, and buckypaper as sensing materials for the electrochemical detection of some representative biological and pharmaceutical compounds such as methylglyoxal, acetaminophen, valacyclovir, β-nicotinamide adenine dinucleotide hydrate (NADH), and glucose. Furthermore, the electrochemical performance of SWCNTs, rGO, and SWCNT-rGO for the detection of acetaminophen and valacyclovir was comparatively studied, revealing that SWCNT-rGO nanocomposites possess excellent electrocatalytic activity in comparison to individual SWCNT and rGO platforms. The sensitive, reliable and rapid analysis of critical disease biomarkers and globally emerging pharmaceutical compounds at carbon nanomaterials based electrochemical sensor platforms may enable an extensive range of applications in preemptive medical diagnostics. PMID:26404304

  14. Carbon Nanomaterials Based Electrochemical Sensors/Biosensors for the Sensitive Detection of Pharmaceutical and Biological Compounds

    PubMed Central

    Adhikari, Bal-Ram; Govindhan, Maduraiveeran; Chen, Aicheng

    2015-01-01

    Electrochemical sensors and biosensors have attracted considerable attention for the sensitive detection of a variety of biological and pharmaceutical compounds. Since the discovery of carbon-based nanomaterials, including carbon nanotubes, C60 and graphene, they have garnered tremendous interest for their potential in the design of high-performance electrochemical sensor platforms due to their exceptional thermal, mechanical, electronic, and catalytic properties. Carbon nanomaterial-based electrochemical sensors have been employed for the detection of various analytes with rapid electron transfer kinetics. This feature article focuses on the recent design and use of carbon nanomaterials, primarily single-walled carbon nanotubes (SWCNTs), reduced graphene oxide (rGO), SWCNTs-rGO, Au nanoparticle-rGO nanocomposites, and buckypaper as sensing materials for the electrochemical detection of some representative biological and pharmaceutical compounds such as methylglyoxal, acetaminophen, valacyclovir, β-nicotinamide adenine dinucleotide hydrate (NADH), and glucose. Furthermore, the electrochemical performance of SWCNTs, rGO, and SWCNT-rGO for the detection of acetaminophen and valacyclovir was comparatively studied, revealing that SWCNT-rGO nanocomposites possess excellent electrocatalytic activity in comparison to individual SWCNT and rGO platforms. The sensitive, reliable and rapid analysis of critical disease biomarkers and globally emerging pharmaceutical compounds at carbon nanomaterials based electrochemical sensor platforms may enable an extensive range of applications in preemptive medical diagnostics. PMID:26404304

  15. Ternary fission of 260No in collinear configuration

    NASA Astrophysics Data System (ADS)

    Ismail, M.; Seif, W. M.; Hashem, A. S.; Botros, M. M.; Abdul-Magead, I. A. M.

    2016-09-01

    We investigate the collinear ternary fission of the 260No isotope. The calculations are performed in the framework of the three cluster model for all possible accompanied light particles of even mass numbers A = 4 - 52. The folding nuclear and Coulomb interaction potentials are used, based on the M3Y-Reid nucleon-nucleon force for the nuclear part. The deformation of the involved fragments and their relative orientations with respect to each other inside the fissioning nuclei are considered. Among all possible fragmentation channels, the suggested most probable channels are indicated as the ones showing a peak in the Q-value and a local minimum in the fragmentation potential, with respect to the mass and charge asymmetries. The indicated favored fragmentation channels from the approximate spherical calculations and those obtained after considering the deformations of the produced fragments are discussed in detail. In addition to the preferred heavy fragments of closed shells, favored prolate ones of high deformations appear when the nuclear deformations are taken into account. Among indicated fifty six favored channels, a collinear ternary fission of the 260No isotope is indicated to be most favored through the fragmentation channels of 15058Ce+410Be+40100Zr,60152Nd+412Be+3896Sr,58150Ce+614C+3896Sr,58148Ce+616C+3896Sr,54140Xe+822O+4098Zr,42106Mo+1848Ar+42106Mo and 41104Nb+2052Ca+41104Nb.

  16. Ternary metal fluorides as high-energy cathodes with low cycling hysteresis

    DOE PAGESBeta

    Wang, Feng; Kim, Sung -Wook; Seo, Dong -Hwa; Kang, Kisuk; Wang, Liping; Su, Dong; Vajo, John J.; Wang, John; Gratez, Jason

    2015-03-26

    In this study, transition metal fluorides are an appealing alternative to conventional intercalation compounds for use as cathodes in next-generation lithium batteries due to their extremely high capacity (3–4 times greater than the current state-of-the-art). However, issues related to reversibility, energy efficiency and kinetics prevent their practical application. Here we report on the synthesis, structural and electrochemical properties of ternary metal fluorides (M1yM21-yFx: M1, M2 = Fe, Cu), which may overcome these issues. By substituting Cu into the Fe lattice, forming the solid–solution CuyFe1-yF2, reversible Cu and Fe redox reactions are achieved with surprisingly small hysteresis (<150 mV). This findingmore » indicates that cation substitution may provide a new avenue for tailoring key electrochemical properties of conversion electrodes. In conclusion, although the reversible capacity of Cu conversion fades rapidly, likely due to Cu+ dissolution, the low hysteresis and high energy suggest that a Cu-based fluoride cathode remains an intriguing candidate for rechargeable lithium batteries.« less

  17. Ternary metal fluorides as high-energy cathodes with low cycling hysteresis

    PubMed Central

    Wang, Feng; Kim, Sung-Wook; Seo, Dong-Hwa; Kang, Kisuk; Wang, Liping; Su, Dong; Vajo, John J.; Wang, John; Graetz, Jason

    2015-01-01

    Transition metal fluorides are an appealing alternative to conventional intercalation compounds for use as cathodes in next-generation lithium batteries due to their extremely high capacity (3–4 times greater than the current state-of-the-art). However, issues related to reversibility, energy efficiency and kinetics prevent their practical application. Here we report on the synthesis, structural and electrochemical properties of ternary metal fluorides (M1yM21-yFx: M1, M2=Fe, Cu), which may overcome these issues. By substituting Cu into the Fe lattice, forming the solid–solution CuyFe1-yF2, reversible Cu and Fe redox reactions are achieved with surprisingly small hysteresis (<150 mV). This finding indicates that cation substitution may provide a new avenue for tailoring key electrochemical properties of conversion electrodes. Although the reversible capacity of Cu conversion fades rapidly, likely due to Cu+ dissolution, the low hysteresis and high energy suggest that a Cu-based fluoride cathode remains an intriguing candidate for rechargeable lithium batteries. PMID:25808876

  18. Ternary metal fluorides as high-energy cathodes with low cycling hysteresis

    SciTech Connect

    Wang, Feng; Kim, Sung -Wook; Seo, Dong -Hwa; Kang, Kisuk; Wang, Liping; Su, Dong; Vajo, John J.; Wang, John; Gratez, Jason

    2015-03-26

    In this study, transition metal fluorides are an appealing alternative to conventional intercalation compounds for use as cathodes in next-generation lithium batteries due to their extremely high capacity (3–4 times greater than the current state-of-the-art). However, issues related to reversibility, energy efficiency and kinetics prevent their practical application. Here we report on the synthesis, structural and electrochemical properties of ternary metal fluorides (M1yM21-yFx: M1, M2 = Fe, Cu), which may overcome these issues. By substituting Cu into the Fe lattice, forming the solid–solution CuyFe1-yF2, reversible Cu and Fe redox reactions are achieved with surprisingly small hysteresis (<150 mV). This finding indicates that cation substitution may provide a new avenue for tailoring key electrochemical properties of conversion electrodes. In conclusion, although the reversible capacity of Cu conversion fades rapidly, likely due to Cu+ dissolution, the low hysteresis and high energy suggest that a Cu-based fluoride cathode remains an intriguing candidate for rechargeable lithium batteries.

  19. Ternary metal fluorides as high-energy cathodes with low cycling hysteresis

    NASA Astrophysics Data System (ADS)

    Wang, Feng; Kim, Sung-Wook; Seo, Dong-Hwa; Kang, Kisuk; Wang, Liping; Su, Dong; Vajo, John J.; Wang, John; Graetz, Jason

    2015-03-01

    Transition metal fluorides are an appealing alternative to conventional intercalation compounds for use as cathodes in next-generation lithium batteries due to their extremely high capacity (3-4 times greater than the current state-of-the-art). However, issues related to reversibility, energy efficiency and kinetics prevent their practical application. Here we report on the synthesis, structural and electrochemical properties of ternary metal fluorides (M1yM21-yFx: M1, M2=Fe, Cu), which may overcome these issues. By substituting Cu into the Fe lattice, forming the solid-solution CuyFe1-yF2, reversible Cu and Fe redox reactions are achieved with surprisingly small hysteresis (<150 mV). This finding indicates that cation substitution may provide a new avenue for tailoring key electrochemical properties of conversion electrodes. Although the reversible capacity of Cu conversion fades rapidly, likely due to Cu+ dissolution, the low hysteresis and high energy suggest that a Cu-based fluoride cathode remains an intriguing candidate for rechargeable lithium batteries.

  20. Electron-phonon interaction in three-, two- and one-dimensional ternary mixed crystals

    NASA Astrophysics Data System (ADS)

    Hou, Junhua; Fan, Yunpeng

    2016-05-01

    The electron-phonon (e-p) interaction in three-dimensional (3D), two-dimensional (2D) and one-dimensional (1D) ternary mixed crystals is studied. The e-p interaction Hamiltonians including the unit cell volume variation in ternary mixed crystals are obtained by using the modified random-element-isodisplacement model and Born-Huang method. The polaronic self-trapping energy and renormalized effective mass of GaAsxSb1-x, GaPxAs1-x and GaPxSb1-x compounds are numerically calculated. It is confirmed theoretically that the nonlinear variation of the self-trapping energy and effective mass with the composition is essential and the unit cell volume effects cannot be neglected except the weak e-p coupling. The dimensional effect cannot also be ignored.

  1. Solid dispersion of pharmaceutical ternary systems I: Phase diagram of aspirin-acetaminophen-urea system.

    PubMed

    el-Banna, H M

    1978-08-01

    The phase diagram of an aspirin-acetaminophen-urea system was constructed. The data obtained by the thermomicroscopic method showed that the binary systems of aspirin-acetaminophen, aspirin-urea, and acetaminophen-urea are simple eutectic mixtures with negligible formation of solid solutions or molecular compounds. The equilateral triangular phase diagram of the ternary system revealed that it forms, upon solidification, solid dispersions of the mechanical mixture type. The ternary eutectic corresponded to a composition of 60% aspirin, 20% acetaminophen, and 20% urea at 72 degrees. The method of calculating the composition finally solidified melts, lying within any area of the phase diagram, is presented. Use of the phase diagram in selecting the optimum ratio of components to enhance dissolution rates of these drugs may be possible. PMID:671247

  2. Spinel compounds as multivalent battery cathodes: A systematic evaluation based on ab initio calculations

    DOE PAGESBeta

    Liu, Miao; Rong, Ziqin; Malik, Rahul; Canepa, Pieremanuele; Jain, Anubhav; Ceder, Gerbrand; Persson, Kristin A.

    2014-12-16

    In this study, batteries that shuttle multivalent ions such as Mg2+ and Ca2+ ions are promising candidates for achieving higher energy density than available with current Li-ion technology. Finding electrode materials that reversibly store and release these multivalent cations is considered a major challenge for enabling such multivalent battery technology. In this paper, we use recent advances in high-throughput first-principles calculations to systematically evaluate the performance of compounds with the spinel structure as multivalent intercalation cathode materials, spanning a matrix of five different intercalating ions and seven transition metal redox active cations. We estimate the insertion voltage, capacity, thermodynamic stabilitymore » of charged and discharged states, as well as the intercalating ion mobility and use these properties to evaluate promising directions. Our calculations indicate that the Mn2O4 spinel phase based on Mg and Ca are feasible cathode materials. In general, we find that multivalent cathodes exhibit lower voltages compared to Li cathodes; the voltages of Ca spinels are ~0.2 V higher than those of Mg compounds (versus their corresponding metals), and the voltages of Mg compounds are ~1.4 V higher than Zn compounds; consequently, Ca and Mg spinels exhibit the highest energy densities amongst all the multivalent cation species. The activation barrier for the Al³⁺ ion migration in the Mn₂O₄ spinel is very high (~1400 meV for Al3+ in the dilute limit); thus, the use of an Al based Mn spinel intercalation cathode is unlikely. Amongst the choice of transition metals, Mn-based spinel structures rank highest when balancing all the considered properties.« less

  3. Leaching characteristics of calcium-based compounds in MSWI Residues: From the viewpoint of clogging risk.

    PubMed

    Xia, Yi; Zhang, Hua; Phoungthong, Khamphe; Shi, Dong-Xiao; Shen, Wen-Hui; Shao, Li-Ming; He, Pin-Jing

    2015-08-01

    Leachate collection system (LCS) clogging caused by calcium precipitation would be disadvantageous to landfill stability and operation. Meanwhile, calcium-based compounds are the main constituents in both municipal solid waste incineration bottom ash (MSWIBA) and stabilized air pollution control residues (SAPCR), which would increase the risk of LCS clogging once these calcium-rich residues were disposed in landfills. The leaching behaviors of calcium from the four compounds and municipal solid waste incineration (MSWI) residues were studied, and the influencing factors on leaching were discussed. The results showed that pH was the crucial factor in the calcium leaching process. CaCO3 and CaSiO3 began leaching when the leachate pH decreased to less than 7 and 10, respectively, while Ca3(PO4)2 leached at pH<12. CaSO4 could hardly dissolve in the experimental conditions. Moreover, the sequence of the leaching rate for the different calcium-based compounds is as follows: CaSiO3>Ca3(PO4)2>CaCO3. The calcium leaching from the MSWIBA and SAPCR separately started from pH<7 and pH<12, resulting from CaCO3 and Ca3(PO4)2 leaching respectively, which was proven by the X-ray diffraction results. Based on the leaching characteristics of the different calcium compounds and the mineral phase of calcium in the incineration residues, simulated computation of their clogging potential was conducted, providing the theoretical basis for the risk assessment pertaining to LCS clogging in landfills. PMID:25934218

  4. Titania-based stationary phase in separation of ondansetron and its related compounds.

    PubMed

    Zizkovský, Václav; Kucera, Radim; Klimes, Jirí; Dohnal, Jirí

    2008-05-01

    Improvements in stationary phase stability have been and remain a great task for research of new stationary phases. Metal oxide-based stationary phases appear as one of perspective alternatives to classical silica based stationary phases regarding to their similar effectiveness, different selectivity, different retention mechanism and mainly better chemical and thermal stability. In this study, the retention behaviour of ondansetron and its five pharmacopoeial impurities on TiO(2)-based reversed phase was investigated. The influence of buffer type, pH and concentration on retention was studied. Different types and amount of organic solvent in mobile phase were tested. The effect of temperature and flow rate on separation was investigated. The separation conditions were optimized and developed method validated. The retention parameters - retention time (t(R)), retention factor (k'), theoretical plate number (N), resolution between peaks due to nearby peaks (R(s)) and symmetry factor (A(s)) have been compared to parameters achieved on polybutadiene-coated zirconia column. The thermodynamic parameters of retention of analysed compounds - enthalpy, entropy and Gibbs free energy - were calculated and compared to those achieved on polybutadiene-coated zirconia column. This work proves similarity of retention behaviour of ondansetron and its five related compounds on zirconia-based and titania-based stationary phases and potential utilisation of polyethylene covered TiO(2)-based reversed stationary phase as an alternative to polybutadiene-coated ZrO(2) stationary phase in pharmaceutical analysis of ondansetron.

  5. Lasing properties of active medium based on sulforhodamine 101 incorporated into commercial polyurethane compound

    SciTech Connect

    Nikolaev, S V; Pozhar, V V; Dzyubenko, M I

    2011-01-24

    The lasing properties of polymer matrices based on commercial polyurethane compound activated by sulforhodamine 101 dye are studied. Lasing with an efficiency of 26 % and pulse energy of 76 mJ is obtained using microsecond transverse pumping at a wavelength of 587 nm. The service life (time of operation to a decrease in the output energy by 50 % upon excitation by 0.3 J cm{sup -2} pulses) amounts to 2500 pulses. A particular attention is given to the bichromatic lasing spectra of the samples tested. Based on the experimental data a model explaining the two-band emission spectrum is proposed and discussed. (lasers and amplifiers)

  6. Performance of CMOS ternary full adder at liquid nitrogen temperature

    NASA Astrophysics Data System (ADS)

    Srivastava, A.; Venkatapathy, K.

    We have designed, implemented and studied the performance at liquid nitrogen temperature (77 K) of a CMOS ternary full adder and its building blocks, the simple ternary inverter (STI), positive ternary inverter (PTI) and negative ternary inverter (NTI), and compared the corresponding performance at room temperature (300 K). The ternary full adder has been fabricated in 2 μm, n-well CMOS through MOSIS. In a ternary full adder, the basic building blocks, the PTI and NTI, have been developed using combinations of a CMOS inverter and transmission gate(s). There is close agreement between the simulated and measured voltage transfer characteristics and noise margins of ternary-valued devices. The measured transient times for the NTI, PTI and ternary full adder at 77 K show an improvement by a factor of ≈1.5-2.5 over the corresponding values at 300 K. The present design does not use linear resistors and depletion-mode MOSFETs to implement the ternary full adder and its building blocks, and is fully compatible with current CMOS technology.

  7. Phylogeny of Collembola based on cuticular compounds:inherent usefulness and limitation of a character type

    NASA Astrophysics Data System (ADS)

    Porco, David; Deharveng, Louis

    2009-08-01

    The phylogeny of Collembola, originally discussed from a morphological point of view, has more recently benefited from novel insights brought by molecular analyses. Both morphological and molecular characters produced a well-resolved phylogenetic hypothesis including all orders, most families, and a large number of genera. However, several conflicting points exist between molecular and morphological data, and new characters are clearly needed to resolve these inconsistencies. In this study the usefulness of a new character type not previously used in the phylogenetic study of Collembola was tested: the epicuticular chemical compounds. Our phylogenetic analysis was based on 380 compounds from 26 Collembola species. The results show good resolution for terminal branches but not for internal nodes. This is probably due to the partial involvement of epicuticular lipids in ecological functions such as water conservation and sexual attraction. Thus, this character type is appropriate for reconstructing phylogenetic relationships among recently diversified groups.

  8. Quantification of Pharmaceutical Compounds Based on Powder X-Ray Diffraction with Chemometrics.

    PubMed

    Otsuka, Yuta; Ito, Akira; Matsumura, Saki; Takeuchi, Masaki; Pal, Suvra; Tanaka, Hideji

    2016-01-01

    We propose an approach for the simultaneous determination of multiple components in pharmaceutical mixed powder based on powder X-ray diffraction (PXRD) method coupled with chemometrics. Caffeine anhydrate, acetaminophen and lactose monohydrate were mixed at various ratios. The samples were analyzed by PXRD method in the ranges of 2θ=5.00-30.0 and 35.0-45.0 degrees. Obtained diffractograms were analyzed by conventional peak intensity method, multi curve resolution (MCR)-alternating least squares (ALS) method and partial least squares (PLS) method. Constructed PLS models can most accurately predict the concentrations among different methods used. Each regression vector of PLS correlates not only to the compound of interest but also to the coexisting compounds. The combination of PXRD and PLS methods is concluded to be powerful approach for analyzing multi components in pharmaceutical formulations. PMID:27477651

  9. Development of a Quantum Cascade Laser-Based Spectrometer for Measurements of Biogenic Volatile Organic Compounds

    NASA Astrophysics Data System (ADS)

    Stewart, Jacob

    2016-06-01

    Biogenic volatile organic compounds (BVOCs) are emitted into Earth's atmosphere by plants and are among the most abundant reactive organic species in the troposphere. These compounds play an important role in atmospheric chemistry, including the formation of secondary organic aerosols and production of surface-level ozone, a pollutant which can have negative health effects. BVOCs are generally measured and monitored using mass spectrometry and gas chromatography, but infrared spectroscopy is an excellent complementary tool for measuring these species. The development of quantum cascade lasers (QCLs) has provided robust, coherent light sources which give access to fundamental infrared transitions of BVOCs that lie in the ``infrared window'' from 8-14 um. At Connecticut College, we are developing a QCL-based spectrometer for measuring BVOCs with high resolution and high sensitivity. We will present details on the construction of our spectrometer and preliminary data for measurements of isoprene (C_5H_8), the most abundant BVOC in the troposphere.

  10. Identification and quantitative analysis of chemical compounds based on multiscale linear fitting of terahertz spectra

    NASA Astrophysics Data System (ADS)

    Qiao, Lingbo; Wang, Yingxin; Zhao, Ziran; Chen, Zhiqiang

    2014-07-01

    Terahertz (THz) time-domain spectroscopy is considered as an attractive tool for the analysis of chemical composition. The traditional methods for identification and quantitative analysis of chemical compounds by THz spectroscopy are all based on full-spectrum data. However, intrinsic features of the THz spectrum only lie in absorption peaks due to existence of disturbances, such as unexpected components, scattering effects, and barrier materials. We propose a strategy that utilizes Lorentzian parameters of THz absorption peaks, extracted by a multiscale linear fitting method, for both identification of pure chemicals and quantitative analysis of mixtures. The multiscale linear fitting method can automatically remove background content and accurately determine Lorentzian parameters of the absorption peaks. The high recognition rate for 16 pure chemical compounds and the accurate predicted concentrations for theophylline-lactose mixtures demonstrate the practicability of our approach.

  11. Configuration-dependent hybridization in electron spectroscopies of Ce-based compounds

    SciTech Connect

    Witkowski, N.; Bertran, F.; Malterre, D.

    1997-12-01

    In this paper, we analyze Ce 3d core-level photoemission and inverse-photoemission spectra in the framework of the single-impurity Anderson model. We show that the Gunnarsson-Sch{umlt o}nhammer model generally used to describe spectroscopic properties of Ce-based systems cannot account for the description of core-hole photoemission and inverse-photoemission spectra with the same set of parameters. By introducing 4f configuration-dependent hybridization terms, the situation is significantly improved, and a satisfactory agreement between experimental and calculated spectra is obtained. This result shows that, in contrast to what was previously claimed for highly hybridized compounds, the spectroscopic data of cerium compounds can be described in the framework of the single-impurity Anderson model. {copyright} {ital 1997} {ital The American Physical Society}

  12. Comparative study of laterite and bentonite based organoclays: implications of hydrophobic compounds remediation from aqueous solutions.

    PubMed

    Nafees, Muhammad; Waseem, Amir; Khan, Abdur Rehman

    2013-01-01

    Four cost effective organoclays were synthesized, characterized, and studied for the sorption of hydrophobic compounds (edible oil/grease and hydrocarbon oil) from aqueous solutions. Organoclays were prepared by cation exchange reaction of lattice ions (present onto the surface of laterite and bentonite clay minerals) with two surfactants, hexadecyl trimethyl ammonium chloride (HDTMA-Cl) and tetradecyl trimethyl ammonium bromide (TDTMA-Br). Fourier transform infrared spectroscopy and scanning electron microscopy were used for the characterization of synthesized organoclays. It was found that the amount of surfactant loading and the nature of the surfactant molecules used in the syntheses of organoclay strongly affect the sorption capacity of the clay mineral. Further, it was found that both the laterite and bentonite based organoclays efficiently removed the edible and hydrocarbon oil content from lab prepared emulsions; however, the adsorption capacity of clay mineral was greatly influenced by the nature of hydrophobic compounds as well. PMID:24302867

  13. Comparative Study of Laterite and Bentonite Based Organoclays: Implications of Hydrophobic Compounds Remediation from Aqueous Solutions

    PubMed Central

    Nafees, Muhammad; Waseem, Amir; Khan, Abdur Rehman

    2013-01-01

    Four cost effective organoclays were synthesized, characterized, and studied for the sorption of hydrophobic compounds (edible oil/grease and hydrocarbon oil) from aqueous solutions. Organoclays were prepared by cation exchange reaction of lattice ions (present onto the surface of laterite and bentonite clay minerals) with two surfactants, hexadecyl trimethyl ammonium chloride (HDTMA-Cl) and tetradecyl trimethyl ammonium bromide (TDTMA-Br). Fourier transform infrared spectroscopy and scanning electron microscopy were used for the characterization of synthesized organoclays. It was found that the amount of surfactant loading and the nature of the surfactant molecules used in the syntheses of organoclay strongly affect the sorption capacity of the clay mineral. Further, it was found that both the laterite and bentonite based organoclays efficiently removed the edible and hydrocarbon oil content from lab prepared emulsions; however, the adsorption capacity of clay mineral was greatly influenced by the nature of hydrophobic compounds as well. PMID:24302867

  14. Comparative study of laterite and bentonite based organoclays: implications of hydrophobic compounds remediation from aqueous solutions.

    PubMed

    Nafees, Muhammad; Waseem, Amir; Khan, Abdur Rehman

    2013-01-01

    Four cost effective organoclays were synthesized, characterized, and studied for the sorption of hydrophobic compounds (edible oil/grease and hydrocarbon oil) from aqueous solutions. Organoclays were prepared by cation exchange reaction of lattice ions (present onto the surface of laterite and bentonite clay minerals) with two surfactants, hexadecyl trimethyl ammonium chloride (HDTMA-Cl) and tetradecyl trimethyl ammonium bromide (TDTMA-Br). Fourier transform infrared spectroscopy and scanning electron microscopy were used for the characterization of synthesized organoclays. It was found that the amount of surfactant loading and the nature of the surfactant molecules used in the syntheses of organoclay strongly affect the sorption capacity of the clay mineral. Further, it was found that both the laterite and bentonite based organoclays efficiently removed the edible and hydrocarbon oil content from lab prepared emulsions; however, the adsorption capacity of clay mineral was greatly influenced by the nature of hydrophobic compounds as well.

  15. Leaching characteristics of calcium-based compounds in MSWI Residues: From the viewpoint of clogging risk

    SciTech Connect

    Xia, Yi; Zhang, Hua; Phoungthong, Khamphe; Shi, Dong-Xiao; Shen, Wen-Hui; Shao, Li-Ming; He, Pin-Jing

    2015-08-15

    Highlights: • The leaching behavior of Ca-based compounds commonly in MSWI residues was studied. • pH is the crucial factor for calcium leaching process. • CaCO{sub 3} was the most sensitive to leaching temperature and Ca{sub 3}(PO{sub 4}){sub 2} was the least. • Ca leaching of MSWIBA and SAPCR attributed to CaCO{sub 3} and Ca{sub 3}(PO{sub 4}){sub 2} respectively. • Potential clogging ability of MSWI residues leachate in open air was calculated. - Abstract: Leachate collection system (LCS) clogging caused by calcium precipitation would be disadvantageous to landfill stability and operation. Meanwhile, calcium-based compounds are the main constituents in both municipal solid waste incineration bottom ash (MSWIBA) and stabilized air pollution control residues (SAPCR), which would increase the risk of LCS clogging once these calcium-rich residues were disposed in landfills. The leaching behaviors of calcium from the four compounds and municipal solid waste incineration (MSWI) residues were studied, and the influencing factors on leaching were discussed. The results showed that pH was the crucial factor in the calcium leaching process. CaCO{sub 3} and CaSiO{sub 3} began leaching when the leachate pH decreased to less than 7 and 10, respectively, while Ca{sub 3}(PO{sub 4}){sub 2} leached at pH < 12. CaSO{sub 4} could hardly dissolve in the experimental conditions. Moreover, the sequence of the leaching rate for the different calcium-based compounds is as follows: CaSiO{sub 3} > Ca{sub 3}(PO{sub 4}){sub 2} > CaCO{sub 3}. The calcium leaching from the MSWIBA and SAPCR separately started from pH < 7 and pH < 12, resulting from CaCO{sub 3} and Ca{sub 3}(PO{sub 4}){sub 2} leaching respectively, which was proven by the X-ray diffraction results. Based on the leaching characteristics of the different calcium compounds and the mineral phase of calcium in the incineration residues, simulated computation of their clogging potential was conducted, providing the

  16. Computer based screening of compound databases: 1. Preselection of benzamidine-based thrombin inhibitors.

    PubMed

    Fox, T; Haaksma, E E

    2000-07-01

    We present a computational protocol which uses the known three-dimensional structure of a target enzyme to identify possible ligands from databases of compounds with low molecular weight. This is accomplished by first mapping the essential interactions in the binding site with the program GRID. The resulting regions of favorable interaction between target and ligand are translated into a database query, and with UNITY a flexible 3D database search is performed. The feasibility of this approach is calibrated with thrombin as the target. Our results show that the resulting hit lists are enriched with thrombin inhibitors compared to the total database.

  17. Targeting Aquaporin Function: Potent Inhibition of Aquaglyceroporin-3 by a Gold-Based Compound

    PubMed Central

    Martins, Ana Paula; Marrone, Alessandro; Ciancetta, Antonella; Galán Cobo, Ana; Echevarría, Miriam; Moura, Teresa F.; Re, Nazzareno; Casini, Angela; Soveral, Graça

    2012-01-01

    Aquaporins (AQPs) are membrane channels that conduct water and small solutes such as glycerol and are involved in many physiological functions. Aquaporin-based modulator drugs are predicted to be of broad potential utility in the treatment of several diseases. Until today few AQP inhibitors have been described as suitable candidates for clinical development. Here we report on the potent inhibition of AQP3 channels by gold(III) complexes screened on human red blood cells (hRBC) and AQP3-transfected PC12 cells by a stopped-flow method. Among the various metal compounds tested, Auphen is the most active on AQP3 (IC50 = 0.8±0.08 µM in hRBC). Interestingly, the compound poorly affects the water permeability of AQP1. The mechanism of gold inhibition is related to the ability of Au(III) to interact with sulphydryls groups of proteins such as the thiolates of cysteine residues. Additional DFT and modeling studies on possible gold compound/AQP adducts provide a tentative description of the system at a molecular level. The mapping of the periplasmic surface of an homology model of human AQP3 evidenced the thiol group of Cys40 as a likely candidate for binding to gold(III) complexes. Moreover, the investigation of non-covalent binding of Au complexes by docking approaches revealed their preferential binding to AQP3 with respect to AQP1. The high selectivity and low concentration dependent inhibitory effect of Auphen (in the nanomolar range) together with its high water solubility makes the compound a suitable drug lead for future in vivo studies. These results may present novel metal-based scaffolds for AQP drug development. PMID:22624030

  18. Structural studies of the metal-rich region in the ternary Ta-Nb-S system

    SciTech Connect

    Yao, Xiaoqiang.

    1991-10-07

    Six new solid solution type compounds have been prepared using high temperature techniques and characterized by means of single crystal x-ray techniques during a study of the metal-rich region of the ternary Ta-Nb-S system. The structures of Nb{sub x}Ta{sub 11-x}S{sub 4} are reminiscent of niobium-rich sulfides, rather than of tantalum-rich sulfides. The coordinations of sulfur are capped trigonal prismatic while the metal coordinations are capped distorted cubic prismatic for Nb{sub x}Ta{sub 11-x}S{sub 4}, and capped distorted cubic prismatic and pentagonal prismatic for Nb{sub 12-x}Ta{sub x}S{sub 4}. The structures of Nb{sub x}Ta{sub 5-x}S{sub 2} contain homoatomic layers sequenced S-M3-M2-M1-M2-M3-S (M is mixed Nb, Ta) generating six-layer sheets, respectively. Weak S-S interactions at 3.26 and 3.19{Angstrom} between sheets contrast with the M-M binding within and between the sheets in these two novel layered compounds. The former are presumably responsible for the observed graphitic slippage of the samples. Nb{sub 21-x}Ta{sub x}S{sub 8} and Nb{sub x}Ta{sub 2-x}S are isostructural with Nb{sub 21}S{sub 8} and Ta{sub 2}S, respectively. Extended Hueckel band calculations were carried out for two layered compounds, Nb{sub x}Ta{sub 5-x}S{sub 2} (x {approx} 1.72) and Nb{sub x}ta{sub 2-x}S (x {approx} 0.95). Based upon band calculations metallic properties can be expected for these two layered compounds. The relative preference of the metal sites for the two metal elements (Ta, Nb) in two layered compounds is explained by the results of the band calculations. 17 figs., 31 tabs., 80 refs.

  19. A high-throughput search for new ternary superalloys

    NASA Astrophysics Data System (ADS)

    Nyshadham, Chandramouli; Hansen, Jacob; Oses, Corey; Curtarolo, Stefano; Hart, Gus

    In 2006 an unexpected new superalloy, Co3[Al,W], was discovered. This new alloy is cobalt-based, in contrast to conventional superalloys, which are nickel-based. Inspired by this new discovery, we performed first-principles calculations, searching through 2224 ternary metallic systems of the form A3[B0.5C0.5], where A = Ni/Co/Fe and [B, C] = all binary combinations of 40 different elements chosen from the periodic table. We found 175 new systems that are better than the Co3[Al, W] superalloy. 75 of these systems are brand new--they have never been reported in experimental literature. These 75 new potential superalloys are good candidates for further experiments. Our calculations are consistent with current experimental literature where data exists. Work supported under: ONR (MURI N00014-13-1-0635).

  20. Reactive magnetron cosputtering of hard and conductive ternary nitride thin films: Ti-Zr-N and Ti-Ta-N

    SciTech Connect

    Abadias, G.; Koutsokeras, L. E.; Dub, S. N.; Tolmachova, G. N.; Debelle, A.; Sauvage, T.; Villechaise, P.

    2010-07-15

    Ternary transition metal nitride thin films, with thickness up to 300 nm, were deposited by dc reactive magnetron cosputtering in Ar-N{sub 2} plasma discharges at 300 deg. C on Si substrates. Two systems were comparatively studied, Ti-Zr-N and Ti-Ta-N, as representative of isostructural and nonisostructural prototypes, with the aim of characterizing their structural, mechanical, and electrical properties. While phase-separated TiN-ZrN and TiN-TaN are the bulk equilibrium states, Ti{sub 1-x}Zr{sub x}N and Ti{sub 1-y}Ta{sub y}N solid solutions with the Na-Cl (B1-type) structure could be stabilized in a large compositional range (up to x=1 and y=0.75, respectively). Substituting Ti atoms by either Zr or Ta atoms led to significant changes in film texture, microstructure, grain size, and surface morphology, as evidenced by x-ray diffraction, x-ray reflectivity, and scanning electron and atomic force microscopies. The ternary Ti{sub 1-y}Ta{sub y}N films exhibited superior mechanical properties to Ti{sub 1-x}Zr{sub x}N films as well as binary compounds, with hardness as high as 42 GPa for y=0.69. All films were metallic, the lowest electrical resistivity {rho}{approx}65 {mu}{Omega} cm being obtained for pure ZrN, while for Ti{sub 1-y}Ta{sub y}N films a minimum was observed at y{approx}0.3. The evolution of the different film properties is discussed based on microstructrural investigations.

  1. Emission of reactive compounds and secondary products from wood-based furniture coatings

    NASA Astrophysics Data System (ADS)

    Salthammer, T.; Schwarz, A.; Fuhrmann, F.

    Emissions of organic fragmentation products, so-called "secondary emission products" and reactive species from wood-based furniture coatings have been studied in 1 m 3 test chambers. the climatic conditions were representative of indoor environments. Relevant compounds and compound groups were the wetting agent 2,4,7,9-tetramethyl-5-dicyne-4,7-diol (T4MDD), the plasticiser di-2-ethyl-hexyl-phthalate (DEHP), aliphatic aldehydes, monoterpenes, photoinitiator fragments, acrylic monomers/reactive solvents and diisocyanate monomers. Such substances may affect human health in several ways. Aliphatic aldehydes and some photoinitiator fragments are of strong odour, while acrylates and diisocyanates cause irritation of skin, eyes and upper airways. Terpenes and reactive solvents like styrene undergo indoor chemistry in the presence of ozone, nitrogen oxides or hydroxy radicals. Secondary emission products and reactive species can achieve significant indoor concentrations. On the other hand, it has been reported that even small quantities can cause health effects. In the cases of indoor studies with special regard to emissions from furniture, chemical analysis should always include these compounds.

  2. Use of Time-Resolved Fluorescence to Monitor Bioactive Compounds in Plant Based Foodstuffs.

    PubMed

    Lemos, M Adília; Sárniková, Katarína; Bot, Francesca; Anese, Monica; Hungerford, Graham

    2015-06-26

    The study of compounds that exhibit antioxidant activity has recently received much interest in the food industry because of their potential health benefits. Most of these compounds are plant based, such as polyphenolics and carotenoids, and there is a need to monitor them from the field through processing and into the body. Ideally, a monitoring technique should be non-invasive with the potential for remote capabilities. The application of the phenomenon of fluorescence has proved to be well suited, as many plant associated compounds exhibit fluorescence. The photophysical behaviour of fluorescent molecules is also highly dependent on their microenvironment, making them suitable probes to monitor changes in pH, viscosity and polarity, for example. Time-resolved fluorescence techniques have recently come to the fore, as they offer the ability to obtain more information, coupled with the fact that the fluorescence lifetime is an absolute measure, while steady state just provides relative and average information. In this work, we will present illustrative time-resolved measurements, rather than a comprehensive review, to show the potential of time-resolved fluorescence applied to the study of bioactive substances. The aim is to help assess if any changes occur in their form, going from extraction via storage and cooking to the interaction with serum albumin, a principal blood transport protein.

  3. Thermal Cycling Effects on the Thermoelectric Properties of n-Type In, Ce based Skutterudite Compounds

    SciTech Connect

    Biswas, Krishnendu; Subramanian, Mas A.; Good, Morris S.; Roberts, Kamandi C.; Hendricks, Terry J.

    2012-06-14

    N-type In-filled CoSb3 are known skutterudite compounds that have shown promising thermoelectric (TE) properties resulting in high dimensionless figure of merit values at elevated temperatures. Their use in various waste heat recovery applications will require that they survive and operate after exposure to harsh thermal cycling environments. This research focused on uncovering the thermal cycling effects on thermoelectric properties of n-type In0.2Co4Sb12 and In0.2Ce0.15Co4Sb12 skutterudite compositions as well as quantifying their temperature-dependent structural properties (elastic modulus, shear modulus, and Poisson's ratio). It was observed that the Seebeck coefficient and resistivity increased only slightly in the double-filled In,Ce skutterudite materials upon thermal cycling. In the In-filled skutterudites the Seebeck coefficient remained approximately the same on thermal cycling, while electrical resistivity increased significantly after thermal cycling. Results also show that thermal conductivity marginally decreases in the case of In-filled skutterudites, whereas the reduction is more pronounced in In, Ce-based skutterudite compounds. The possible reason for this kind of reduction can be attributed to grain pinning effects due to formation of nano inclusions. High temperature structural property measurements (i.e., Young's modulus and shear modulus) are also reported and the results show that these structural properties decrease slowly as temperature increases and the compounds are structurally stable after numerous thermal cycles.

  4. Use of Time-Resolved Fluorescence to Monitor Bioactive Compounds in Plant Based Foodstuffs

    PubMed Central

    Lemos, M. Adília; Sárniková, Katarína; Bot, Francesca; Anese, Monica; Hungerford, Graham

    2015-01-01

    The study of compounds that exhibit antioxidant activity has recently received much interest in the food industry because of their potential health benefits. Most of these compounds are plant based, such as polyphenolics and carotenoids, and there is a need to monitor them from the field through processing and into the body. Ideally, a monitoring technique should be non-invasive with the potential for remote capabilities. The application of the phenomenon of fluorescence has proved to be well suited, as many plant associated compounds exhibit fluorescence. The photophysical behaviour of fluorescent molecules is also highly dependent on their microenvironment, making them suitable probes to monitor changes in pH, viscosity and polarity, for example. Time-resolved fluorescence techniques have recently come to the fore, as they offer the ability to obtain more information, coupled with the fact that the fluorescence lifetime is an absolute measure, while steady state just provides relative and average information. In this work, we will present illustrative time-resolved measurements, rather than a comprehensive review, to show the potential of time-resolved fluorescence applied to the study of bioactive substances. The aim is to help assess if any changes occur in their form, going from extraction via storage and cooking to the interaction with serum albumin, a principal blood transport protein. PMID:26132136

  5. Synthesis and in silico evaluation of novel compounds for PET-based investigations of the norepinephrine transporter.

    PubMed

    Neudorfer, Catharina; Seddik, Amir; Shanab, Karem; Jurik, Andreas; Rami-Mark, Christina; Holzer, Wolfgang; Ecker, Gerhard; Mitterhauser, Markus; Wadsak, Wolfgang; Spreitzer, Helmut

    2015-01-01

    Since the norepinephrine transporter (NET) is involved in a variety of diseases, the investigation of underlying dysregulation-mechanisms of the norepinephrine (NE) system is of major interest. Based on the previously described highly potent and selective NET ligand 1-(3-(methylamino)-1-phenylpropyl)-3-phenyl-1,3-dihydro-2H-benzimidaz- ol-2-one (Me@APPI), this paper aims at the development of several fluorinated methylamine-based analogs of this compound. The newly synthesized compounds were computationally evaluated for their interactions with the monoamine transporters and represent reference compounds for PET-based investigation of the NET. PMID:25608857

  6. High-Frame-Rate Echocardiography Using Coherent Compounding With Doppler-Based Motion-Compensation.

    PubMed

    Poree, Jonathan; Posada, Daniel; Hodzic, Amir; Tournoux, Francois; Cloutier, Guy; Garcia, Damien

    2016-07-01

    High-frame-rate ultrasonography based on coherent compounding of unfocused beams can potentially transform the assessment of cardiac function. As it requires successive waves to be combined coherently, this approach is sensitive to high-velocity tissue motion. We investigated coherent compounding of tilted diverging waves, emitted from a 2.5 MHz clinical phased array transducer. To cope with high myocardial velocities, a triangle transmit sequence of diverging waves is proposed, combined with tissue Doppler imaging to perform motion compensation (MoCo). The compound sequence with integrated MoCo was adjusted from simulations and was tested in vitro and in vivo. Realistic myocardial velocities were analyzed in an in vitro spinning disk with anechoic cysts. While a 8 dB decrease (no motion versus high motion) was observed without MoCo, the contrast-to-noise ratio of the cysts was preserved with the MoCo approach. With this method, we could provide high-quality in vivo B-mode cardiac images with tissue Doppler at 250 frames per second. Although the septum and the anterior mitral leaflet were poorly apparent without MoCo, they became well perceptible and well contrasted with MoCo. The septal and lateral mitral annulus velocities determined by tissue Doppler were concordant with those measured by pulsed-wave Doppler with a clinical scanner (r(2)=0.7,y=0.9 x+0.5,N=60) . To conclude, high-contrast echo cardiographic B-mode and tissue Doppler images can be obtained with diverging beams when motion compensation is integrated in the coherent compounding process.

  7. A Network-Based Multi-Target Computational Estimation Scheme for Anticoagulant Activities of Compounds

    PubMed Central

    Li, Canghai; Chen, Lirong; Song, Jun; Tang, Yalin; Xu, Xiaojie

    2011-01-01

    Background Traditional virtual screening method pays more attention on predicted binding affinity between drug molecule and target related to a certain disease instead of phenotypic data of drug molecule against disease system, as is often less effective on discovery of the drug which is used to treat many types of complex diseases. Virtual screening against a complex disease by general network estimation has become feasible with the development of network biology and system biology. More effective methods of computational estimation for the whole efficacy of a compound in a complex disease system are needed, given the distinct weightiness of the different target in a biological process and the standpoint that partial inhibition of several targets can be more efficient than the complete inhibition of a single target. Methodology We developed a novel approach by integrating the affinity predictions from multi-target docking studies with biological network efficiency analysis to estimate the anticoagulant activities of compounds. From results of network efficiency calculation for human clotting cascade, factor Xa and thrombin were identified as the two most fragile enzymes, while the catalytic reaction mediated by complex IXa:VIIIa and the formation of the complex VIIIa:IXa were recognized as the two most fragile biological matter in the human clotting cascade system. Furthermore, the method which combined network efficiency with molecular docking scores was applied to estimate the anticoagulant activities of a serial of argatroban intermediates and eight natural products respectively. The better correlation (r = 0.671) between the experimental data and the decrease of the network deficiency suggests that the approach could be a promising computational systems biology tool to aid identification of anticoagulant activities of compounds in drug discovery. Conclusions This article proposes a network-based multi-target computational estimation method for

  8. Thermal gravitational separation of ternary mixture n-dodecane/isobutylbenzene/tetralin components in a porous medium.

    PubMed

    Larabi, Mohamed Aziz; Mutschler, Dimitri; Mojtabi, Abdelkader

    2016-06-28

    Our present work focuses on the coupling between thermal diffusion and convection in order to improve the thermal gravitational separation of mixture components. The separation phenomenon was studied in a porous medium contained in vertical columns. We performed analytical and numerical simulations to corroborate the experimental measurements of the thermal diffusion coefficients of ternary mixture n-dodecane, isobutylbenzene, and tetralin obtained in microgravity in the international space station. Our approach corroborates the existing data published in the literature. The authors show that it is possible to quantify and to optimize the species separation for ternary mixtures. The authors checked, for ternary mixtures, the validity of the "forgotten effect hypothesis" established for binary mixtures by Furry, Jones, and Onsager. Two complete and different analytical resolution methods were used in order to describe the separation in terms of Lewis numbers, the separation ratios, the cross-diffusion coefficients, and the Rayleigh number. The analytical model is based on the parallel flow approximation. In order to validate this model, a numerical simulation was performed using the finite element method. From our new approach to vertical separation columns, new relations for mass fraction gradients and the optimal Rayleigh number for each component of the ternary mixture were obtained. PMID:27369539

  9. Liquidus Projections of Bi-Se-Ga and Bi-Se-Te Ternary Systems

    NASA Astrophysics Data System (ADS)

    Lin, Po-han; Chen, Sinn-wen; Hwang, Jenn-dong; Chu, Hsu-shen

    2016-06-01

    This study determines the liquidus projections of both Bi-Se-Ga and Bi-Se-Te ternary systems which are constituent ternary systems of promising Bi-Se-Te-Ga thermoelectric materials. Ternary Bi-Se-Ga and Bi-Se-Te alloys are prepared. Their primary solidification phases are experimentally determined, and thermal analysis experiments are carried out. The liquidus projections are determined based on the ternary experimental results and phase diagrams of constituent binary systems. The Bi-Se-Ga system includes seven primary solidification phases, Bi, Ga, GaSe, Ga2Se3, Se, Bi2Se3, and (Bi2)n(Bi2Se3)m. In the Bi-Se-Te system, there are five primary solidification phases, Bi, (Bi2)n(Bi2Te3)m, Bi2(Se,Te)3, (Se,Te), and (Bi2)n(Bi2Se3)m. Both the (Bi2)n(Bi2Te3)m and (Bi2)n(Bi2Se3)m phases are not a single phase, but a collection of series undetermined phases. Large miscibility gaps are observed in the Bi-Se-Ga system. The temperatures of the invariant reactions, Liquid + Bi + GaSe = Ga and Liquid + Ga2Se3 = Bi + GaSe, are at 495 K (222 °C) and 533 K (260 °C), respectively.

  10. Characterization of Ternary Protein Systems In Vivo with Tricolor Heterospecies Partition Analysis.

    PubMed

    Hur, Kwang-Ho; Chen, Yan; Mueller, Joachim D

    2016-03-01

    Tools and assays that characterize protein-protein interactions are of fundamental importance to biology, because protein assemblies play a critical role in the control and regulation of nearly every cellular process. The availability of fluorescent proteins has facilitated the direct and real-time observation of protein-protein interactions inside living cells, but existing methods are mostly limited to binary interactions between two proteins. Because of the scarcity of techniques capable of identifying ternary interactions, we developed tricolor heterospecies partition analysis. The technique is based on brightness analysis of fluorescence fluctuations from three fluorescent proteins that serve as protein labels. We identified three fluorescent proteins suitable for tricolor brightness experiments. In addition, we developed the theory of identifying interactions in a ternary protein system using tricolor heterospecies partition analysis. The theory was verified by experiments on well-characterized protein systems. A graphical representation of the heterospecies partition data was introduced to visualize interactions in ternary protein systems. Lastly, we performed fluorescence fluctuation experiments on cells expressing a coactivator and two nuclear receptors and applied heterospecies partition analysis to explore the interactions of this ternary protein system.

  11. Characterization of U(VI)-carbonato ternary complexes on hematite: EXAFS and electrophoretic mobility measurements

    USGS Publications Warehouse

    Bargar, John R.; Reitmeyer, Rebecca; Lenhart, John J.; Davis, James A.

    2000-01-01

    We have measured U(VI) adsorption on hematite using EXAFS spectroscopy and electrophoresis under conditions relevant to surface waters and aquifers (0.01 to 10 μM dissolved uranium concentrations, in equilibrium with air, pH 4.5 to 8.5). Both techniques suggest the existence of anionic U(VI)-carbonato ternary complexes. Fits to EXAFS spectra indicate that U(VI) is simultaneously coordinated to surface FeO6 octahedra and carbonate (or bicarbonate) ligands in bidentate fashions, leading to the conclusion that the ternary complexes have an inner-sphere metal bridging (hematite-U(VI)-carbonato) structure. Greater than or equal to 50% of adsorbed U(VI) was comprised of monomeric hematite-U(VI)-carbonato ternary complexes, even at pH 4.5. Multimeric U(VI) species were observed at pH ≥ 6.5 and aqueous U(VI) concentrations approximately an order of magnitude more dilute than the solubility of crystalline β-UO2(OH)2. Based on structural constraints, these complexes were interpreted as dimeric hematite-U(VI)-carbonato ternary complexes. These results suggest that Fe-oxide-U(VI)-carbonato complexes are likely to be important transport-limiting species in oxic aquifers throughout a wide range of pH values.

  12. Thermal gravitational separation of ternary mixture n-dodecane/isobutylbenzene/tetralin components in a porous medium

    NASA Astrophysics Data System (ADS)

    Larabi, Mohamed Aziz; Mutschler, Dimitri; Mojtabi, Abdelkader

    2016-06-01

    Our present work focuses on the coupling between thermal diffusion and convection in order to improve the thermal gravitational separation of mixture components. The separation phenomenon was studied in a porous medium contained in vertical columns. We performed analytical and numerical simulations to corroborate the experimental measurements of the thermal diffusion coefficients of ternary mixture n-dodecane, isobutylbenzene, and tetralin obtained in microgravity in the international space station. Our approach corroborates the existing data published in the literature. The authors show that it is possible to quantify and to optimize the species separation for ternary mixtures. The authors checked, for ternary mixtures, the validity of the "forgotten effect hypothesis" established for binary mixtures by Furry, Jones, and Onsager. Two complete and different analytical resolution methods were used in order to describe the separation in terms of Lewis numbers, the separation ratios, the cross-diffusion coefficients, and the Rayleigh number. The analytical model is based on the parallel flow approximation. In order to validate this model, a numerical simulation was performed using the finite element method. From our new approach to vertical separation columns, new relations for mass fraction gradients and the optimal Rayleigh number for each component of the ternary mixture were obtained.

  13. Thermal gravitational separation of ternary mixture n-dodecane/isobutylbenzene/tetralin components in a porous medium.

    PubMed

    Larabi, Mohamed Aziz; Mutschler, Dimitri; Mojtabi, Abdelkader

    2016-06-28

    Our present work focuses on the coupling between thermal diffusion and convection in order to improve the thermal gravitational separation of mixture components. The separation phenomenon was studied in a porous medium contained in vertical columns. We performed analytical and numerical simulations to corroborate the experimental measurements of the thermal diffusion coefficients of ternary mixture n-dodecane, isobutylbenzene, and tetralin obtained in microgravity in the international space station. Our approach corroborates the existing data published in the literature. The authors show that it is possible to quantify and to optimize the species separation for ternary mixtures. The authors checked, for ternary mixtures, the validity of the "forgotten effect hypothesis" established for binary mixtures by Furry, Jones, and Onsager. Two complete and different analytical resolution methods were used in order to describe the separation in terms of Lewis numbers, the separation ratios, the cross-diffusion coefficients, and the Rayleigh number. The analytical model is based on the parallel flow approximation. In order to validate this model, a numerical simulation was performed using the finite element method. From our new approach to vertical separation columns, new relations for mass fraction gradients and the optimal Rayleigh number for each component of the ternary mixture were obtained.

  14. Algorithms for effective querying of compound graph-based pathway databases

    PubMed Central

    2009-01-01

    Background Graph-based pathway ontologies and databases are widely used to represent data about cellular processes. This representation makes it possible to programmatically integrate cellular networks and to investigate them using the well-understood concepts of graph theory in order to predict their structural and dynamic properties. An extension of this graph representation, namely hierarchically structured or compound graphs, in which a member of a biological network may recursively contain a sub-network of a somehow logically similar group of biological objects, provides many additional benefits for analysis of biological pathways, including reduction of complexity by decomposition into distinct components or modules. In this regard, it is essential to effectively query such integrated large compound networks to extract the sub-networks of interest with the help of efficient algorithms and software tools. Results Towards this goal, we developed a querying framework, along with a number of graph-theoretic algorithms from simple neighborhood queries to shortest paths to feedback loops, that is applicable to all sorts of graph-based pathway databases, from PPIs (protein-protein interactions) to metabolic and signaling pathways. The framework is unique in that it can account for compound or nested structures and ubiquitous entities present in the pathway data. In addition, the queries may be related to each other through "AND" and "OR" operators, and can be recursively organized into a tree, in which the result of one query might be a source and/or target for another, to form more complex queries. The algorithms were implemented within the querying component of a new version of the software tool PATIKAweb (Pathway Analysis Tool for Integration and Knowledge Acquisition) and have proven useful for answering a number of biologically significant questions for large graph-based pathway databases. Conclusion The PATIKA Project Web site is http

  15. A solution-based temperature sensor using the organic compound CuTsPc.

    PubMed

    Abdullah, Shahino Mah; Ahmad, Zubair; Sulaiman, Khaulah

    2014-06-04

    An electrochemical cell using an organic compound, copper (II) phthalocyanine-tetrasulfonic acid tetrasodium salt (CuTsPc,) has been fabricated and investigated as a solution-based temperature sensor. The capacitance and resistance of the ITO/CuTsPc solution/ITO chemical cell has been characterized as a function of temperature in the temperature range of 25-80 °C. A linear response with minimal hysteresis is observed. The fabricated temperature sensor has shown high consistency and sensitive response towards a specific range of temperature values.

  16. General melting point prediction based on a diverse compound data set and artificial neural networks.

    PubMed

    Karthikeyan, M; Glen, Robert C; Bender, Andreas

    2005-01-01

    We report the development of a robust and general model for the prediction of melting points. It is based on a diverse data set of 4173 compounds and employs a large number of 2D and 3D descriptors to capture molecular physicochemical and other graph-based properties. Dimensionality reduction is performed by principal component analysis, while a fully connected feed-forward back-propagation artificial neural network is employed for model generation. The melting point is a fundamental physicochemical property of a molecule that is controlled by both single-molecule properties and intermolecular interactions due to packing in the solid state. Thus, it is difficult to predict, and previously only melting point models for clearly defined and smaller compound sets have been developed. Here we derive the first general model that covers a comparatively large and relevant part of organic chemical space. The final model is based on 2D descriptors, which are found to contain more relevant information than the 3D descriptors calculated. Internal random validation of the model achieves a correlation coefficient of R(2) = 0.661 with an average absolute error of 37.6 degrees C. The model is internally consistent with a correlation coefficient of the test set of Q(2) = 0.658 (average absolute error 38.2 degrees C) and a correlation coefficient of the internal validation set of Q(2) = 0.645 (average absolute error 39.8 degrees C). Additional validation was performed on an external drug data set consisting of 277 compounds. On this external data set a correlation coefficient of Q(2) = 0.662 (average absolute error 32.6 degrees C) was achieved, showing ability of the model to generalize. Compared to an earlier model for the prediction of melting points of druglike compounds our model exhibits slightly improved performance, despite the much larger chemical space covered. The remaining model error is due to molecular properties that are not captured using single-molecule based

  17. A solution-based temperature sensor using the organic compound CuTsPc.

    PubMed

    Abdullah, Shahino Mah; Ahmad, Zubair; Sulaiman, Khaulah

    2014-01-01

    An electrochemical cell using an organic compound, copper (II) phthalocyanine-tetrasulfonic acid tetrasodium salt (CuTsPc,) has been fabricated and investigated as a solution-based temperature sensor. The capacitance and resistance of the ITO/CuTsPc solution/ITO chemical cell has been characterized as a function of temperature in the temperature range of 25-80 °C. A linear response with minimal hysteresis is observed. The fabricated temperature sensor has shown high consistency and sensitive response towards a specific range of temperature values. PMID:24901979

  18. Compatibility of functional groups in K[sup ow]-based QSARs: Application to nitro compounds

    SciTech Connect

    Banerjee, S.; Williams, C.L. )

    1993-10-01

    Nitro compounds are particular difficult to handle in simple K[sup ow]-based QSARs, owing to differences in their lipid-phase activity coefficients. These differences can be corrected, in part, through inclusion of a term in octanol solubility. A procedure for identifying potentially incompatible groups in a given QSAR is suggested. The quality of a QSAR is best if the interactions of the functional groups involved with octanol fall within a narrow range. These interactions are easily calculated by the UNIFAC method.

  19. Saccharin: a lead compound for structure-based drug design of carbonic anhydrase IX inhibitors.

    PubMed

    Mahon, Brian P; Hendon, Alex M; Driscoll, Jenna M; Rankin, Gregory M; Poulsen, Sally-Ann; Supuran, Claudiu T; McKenna, Robert

    2015-02-15

    Carbonic anhydrase IX (CA IX) is a key modulator of aggressive tumor behavior and a prognostic marker and target for several cancers. Saccharin (SAC) based compounds may provide an avenue to overcome CA isoform specificity, as they display both nanomolar affinity and preferential binding, for CA IX compared to CA II (>50-fold for SAC and >1000-fold when SAC is conjugated to a carbohydrate moiety). The X-ray crystal structures of SAC and a SAC-carbohydrate conjugate bound to a CA IX-mimic are presented and compared to CA II. The structures provide substantial new insight into the mechanism of SAC selective CA isoform inhibition.

  20. Computational design of axion insulators based on 5d spinel compounds.

    PubMed

    Wan, Xiangang; Vishwanath, Ashvin; Savrasov, Sergey Y

    2012-04-01

    Based on density functional calculation using the local density approximation+U method, we predict that osmium compounds such as CaOs(2)O(4) and SrOs(2)O(4) can be stabilized in the geometrically frustrated spinel crystal structure. They show ferromagnetic order in a reasonable range of the on-site Coulomb correlation U and exotic electronic properties, in particular, a large magnetoelectric coupling characteristic of axion electrodynamics. Depending on U, other electronic phases including a 3D Weyl semimetal and Mott insulator are also shown to occur. PMID:22540814

  1. Design and Synthesis of Fsp(3)-Rich, Bis-Spirocyclic-Based Compound Libraries for Biological Screening.

    PubMed

    Stotani, Silvia; Lorenz, Christoph; Winkler, Matthias; Medda, Federico; Picazo, Edwige; Ortega Martinez, Raquel; Karawajczyk, Anna; Sanchez-Quesada, Jorge; Giordanetto, Fabrizio

    2016-06-13

    The exploration of innovative chemical space is a critical step in the early phases of drug discovery. Bis-spirocyclic frameworks occur in natural products and other biologically relevant metabolites and show attractive features, such as molecular compactness, structural complexity, and three-dimensional character. A concise approach to the synthesis of bis-spirocyclic-based compound libraries starting from readily available commercial reagents and robust chemical transformations has been developed. A number of novel bis-spirocyclic scaffold examples, as implemented in the European Lead Factory project, is presented. PMID:27163646

  2. Boron site preference in ternary Ta and Nb boron silicides

    SciTech Connect

    Khan, Atta U.; Nunes, Carlos A.; Coelho, Gilberto C.; Suzuki, Paulo A.; Grytsiv, Andriy; Bourree, Francoise; Rogl, Peter F.

    2012-06-15

    X-ray single crystal (XSC) and neutron powder diffraction data (NPD) were used to elucidate boron site preference for five ternary phases. Ta{sub 3}Si{sub 1-x}B{sub x} (x=0.112(4)) crystallizes with the Ti{sub 3}P-type (space group P4{sub 2}/n) with B-atoms sharing the 8g site with Si atoms. Ta{sub 5}Si{sub 3-x} (x=0.03(1); Cr{sub 5}B{sub 3}- type) crystallizes with space group I4/mcm, exhibiting a small amount of vacancies on the 4a site. Both, Ta{sub 5}(Si{sub 1-x}B{sub x}){sub 3}, x=0.568(3), and Nb{sub 5}(Si{sub 1-x}B{sub x}){sub 3}, x=0.59(2), are part of solid solutions of M{sub 5}Si{sub 3} with Cr{sub 5}B{sub 3}-type into the ternary M-Si-B systems (M=Nb or Ta) with B replacing Si on the 8h site. The D8{sub 8}-phase in the Nb-Si-B system crystallizes with the Ti{sub 5}Ga{sub 4}-type revealing the formula Nb{sub 5}Si{sub 3}B{sub 1-x} (x=0.292(3)) with B partially filling the voids in the 2b site of the Mn{sub 5}Si{sub 3} parent type. - Graphical abstract: The crystal structures of a series of compounds have been solved from X-ray single crystal diffractometry revealing details on the boron incorporation. Highlights: Black-Right-Pointing-Pointer Structure of a series of compounds have been solved by X-ray single crystal diffractometry. Black-Right-Pointing-Pointer Ta{sub 3}(Si{sub 1-x}B{sub x}) (x=0.112) crystallizes with the Ti{sub 3}P-type, B and Si atoms randomly share the 8g site. Black-Right-Pointing-Pointer Structure of Nb{sub 5}Si{sub 3}B{sub 1-x} (x=0.292; Ti{sub 5}Ga{sub 4}-type) was solved from NPD.

  3. Novel siRNA delivery system using a ternary polymer complex with strong silencing effect and no cytotoxicity.

    PubMed

    Kodama, Yukinobu; Shiokawa, Yumi; Nakamura, Tadahiro; Kurosaki, Tomoaki; Aki, Keisei; Nakagawa, Hiroo; Muro, Takahiro; Kitahara, Takashi; Higuchi, Norihide; Sasaki, Hitoshi

    2014-01-01

    We developed a novel small interfering RNA (siRNA) delivery system using a ternary complex with polyethyleneimine (PEI) and γ-polyglutamic acid (γ-PGA), which showed silencing effect and no cytotoxicity. The binary complexes of siRNA with PEI were approximately 73-102 nm in particle size and 45-52 mV in ζ-potential. The silencing effect of siRNA/PEI complexes increased with an increase of PEI, and siRNA/PEI complexes with a charge ratio greater than 16 showed significant luciferase knockdown in a mouse colon carcinoma cell line regularly expressing luciferase (Colon26/Luc cells). However, strong cytotoxicity and blood agglutination were observed in the siRNA/Lipofectamine complex and siRNA/PEI16 complex. Recharging cationic complexes with an anionic compound was reported to be a promising method for overcoming these toxicities. We therefore prepared ternary complexes of siRNA with PEI (charge ratio 16) by the addition of γ-PGA to reduce cytotoxicity and deliver siRNA. As expected, the cytotoxicity of the ternary complexes decreased with an increase of γ-PGA content, which decreased the ζ-potential of the complexes. A strong silencing effect comparable to siRNA/Lipofectamine complex was discovered in ternary complexes including γ-PGA with an anionic surface charge. The high incorporation of ternary complexes into Colon26/Luc cells was confirmed with fluorescence microcopy. Having achieved knockdown of an exogenously transfected gene, the ability of the complex to mediate knockdown of an endogenous housekeeping gene, glyceraldehyde 3-phosphate dehydrogenase (GAPDH), was assessed in B16-F10 cells. The ternary complex (siRNA/PEI16/γ-PGA12 complex) exhibited a significant GAPDH knockdown effect. Thus, we developed a useful siRNA delivery system. PMID:25087949

  4. High Density Hydrogen Storage System Demonstration Using NaAlH4 Based Complex Compound Hydrides

    SciTech Connect

    Daniel A. Mosher; Xia Tang; Ronald J. Brown; Sarah Arsenault; Salvatore Saitta; Bruce L. Laube; Robert H. Dold; Donald L. Anton

    2007-07-27

    This final report describes the motivations, activities and results of the hydrogen storage independent project "High Density Hydrogen Storage System Demonstration Using NaAlH4 Based Complex Compound Hydrides" performed by the United Technologies Research Center under the Department of Energy Hydrogen Program, contract # DE-FC36-02AL67610. The objectives of the project were to identify and address the key systems technologies associated with applying complex hydride materials, particularly ones which differ from those for conventional metal hydride based storage. This involved the design, fabrication and testing of two prototype systems based on the hydrogen storage material NaAlH4. Safety testing, catalysis studies, heat exchanger optimization, reaction kinetics modeling, thermochemical finite element analysis, powder densification development and material neutralization were elements included in the effort.

  5. Ternary logic and mass quantum numbers

    SciTech Connect

    Sheppeard, M. D.

    2010-06-15

    Koide's prediction of the tau mass may be formulated as a condition on the three eigenvalues of a quantum Fourier series, using simple parameters, and similar triplets have been found for neutrino and hadron masses [2]. Assuming these parameters arise from quantum gravity, one would like to understand them from the more abstract context of category theory. In particular, whereas the logic of lepton spin is a linear analogue of the ordinary Boolean logic of the category of sets, mass triplets suggest an analogous ternary logic, requiring higher dimensional categorical structures.

  6. Compound-specific hydrogen isotope analysis of heteroatom-bearing compounds via gas chromatography-chromium-based high-temperature conversion (Cr/HTC)-isotope ratio mass spectrometry.

    PubMed

    Renpenning, Julian; Kümmel, Steffen; Hitzfeld, Kristina L; Schimmelmann, Arndt; Gehre, Matthias

    2015-09-15

    The traditional high-temperature conversion (HTC) approach toward compound-specific stable isotope analysis (CSIA) of hydrogen for heteroatom-bearing (i.e., N, Cl, S) compounds has been afflicted by fractionation bias due to formation of byproducts HCN, HCl, and H2S. This study presents a chromium-based high-temperature conversion (Cr/HTC) approach for organic compounds containing nitrogen, chlorine, and sulfur. Following peak separation along a gas chromatographic (GC) column, the use of thermally stable ceramic Cr/HTC reactors at 1100-1500 °C and chemical sequestration of N, Cl, and S by chromium result in quantitative conversion of compound-specific organic hydrogen to H2 analyte gas. The overall hydrogen isotope analysis via GC-Cr/HTC-isotope ratio mass spectrometry (IRMS) achieved a precision of better than ± 5 mUr along the VSMOW-SLAP scale. The accuracy of GC-Cr/HTC-IRMS was validated with organic reference materials (RM) in comparison with online EA-Cr/HTC-IRMS and offline dual-inlet IRMS. The utility and reliability of the GC-Cr/HTC-IRMS system were documented during the routine measurement of more than 500 heteroatom-bearing organic samples spanning a δ(2)H range of -181 mUr to 629 mUr.

  7. Compound-specific hydrogen isotope analysis of heteroatom-bearing compounds via gas chromatography-chromium-based high-temperature conversion (Cr/HTC)-isotope ratio mass spectrometry.

    PubMed

    Renpenning, Julian; Kümmel, Steffen; Hitzfeld, Kristina L; Schimmelmann, Arndt; Gehre, Matthias

    2015-09-15

    The traditional high-temperature conversion (HTC) approach toward compound-specific stable isotope analysis (CSIA) of hydrogen for heteroatom-bearing (i.e., N, Cl, S) compounds has been afflicted by fractionation bias due to formation of byproducts HCN, HCl, and H2S. This study presents a chromium-based high-temperature conversion (Cr/HTC) approach for organic compounds containing nitrogen, chlorine, and sulfur. Following peak separation along a gas chromatographic (GC) column, the use of thermally stable ceramic Cr/HTC reactors at 1100-1500 °C and chemical sequestration of N, Cl, and S by chromium result in quantitative conversion of compound-specific organic hydrogen to H2 analyte gas. The overall hydrogen isotope analysis via GC-Cr/HTC-isotope ratio mass spectrometry (IRMS) achieved a precision of better than ± 5 mUr along the VSMOW-SLAP scale. The accuracy of GC-Cr/HTC-IRMS was validated with organic reference materials (RM) in comparison with online EA-Cr/HTC-IRMS and offline dual-inlet IRMS. The utility and reliability of the GC-Cr/HTC-IRMS system were documented during the routine measurement of more than 500 heteroatom-bearing organic samples spanning a δ(2)H range of -181 mUr to 629 mUr. PMID:26291200

  8. Normal state properties of the ternary molybdenum sulfides

    NASA Technical Reports Server (NTRS)

    Woollam, J. A.; Alterovitz, S. A.

    1978-01-01

    By making a large number of normal state and superconducting properties measurements, all on the same ternary molybdenum sulfide samples, we obtain values for Fermi surface and superconducting parameters. From these we conclude that sputtered ternary molybdenum sulfides are not completely in the dirty superconductor limit, and that they are d-band metals with a high electron carrier density.

  9. Metrology of the thermodiffusion coefficients in a ternary system

    NASA Astrophysics Data System (ADS)

    Mounir, Bou-Ali Saidi M.; Platten, Jean Karl

    2005-11-01

    In a ternary mixture of dodecane, isobutylbenzene, and 1,2,3,4-tetrahydronaphtalene, we succeeded in measuring the two thermodiusion factors using the thermogravitational column technique, and applying the Furry-Jones-Onsager theory. We suggest correlating the thermodiusion factors in the ternary system with those in the three binaries.

  10. Pattern formation in a sandpile of ternary granular mixtures

    NASA Astrophysics Data System (ADS)

    Shimokawa, Michiko; Suetsugu, Yuki; Hiroshige, Ryoma; Hirano, Takeru; Sakaguchi, Hidetsugu

    2015-06-01

    Pattern formation in a sandpile is investigated by pouring a ternary mixture of grains into a vertical narrow cell. Size segregation in avalanches causes the formation of patterns. Four kinds of patterns emerge: stratification, segregation, upper stratification-lower segregation, and upper segregation-lower stratification. A phase diagram is constructed in a parameter space of θ11/θ33 and θ22/θ33 , where θ11,θ22 , and θ33 are the repose angles of small, intermediate, and large grains, respectively. To qualitatively understand pattern formation, a phenomenological model based on a roll-or-stay rule is proposed. A similar pattern formation is found in a numerical simulation of the phenomenological model. These results suggest that the ratios of the repose angles of three kinds of grains are important for pattern formation in a sandpile.

  11. Monte Carlo studies of ordering in nitride ternary alloys

    NASA Astrophysics Data System (ADS)

    Łopuszyński, Michał; Majewski, Jacek A.

    2013-12-01

    We present exemplary results of extensive theoretical studies that shed light on the longstanding problem of composition fluctuations in nitride alloys. We analyze short- and long-range ordering (SRO and LRO on the zinc-blende cationic sublattice in bulk nitride ternary alloys, GaInN, AlInN, and AlGaN. This comprehensive analysis is based on Monte Carlo calculations within the NVT ensemble, covers the whole range of concentrations, and temperatures from 873 K up to 1673 K. It turns out that for In containing alloys (i.e., GaInN and AlInN), the considerable degree of SRO occurs as quantified by Warren-Cowley short-range order parameter. On the contrary, for AlGaN alloy, any kind of short-range order is negligible. Also, we do not observe any long range ordering for all three alloys studied.

  12. Ternary dendritic nanowires as highly active and stable multifunctional electrocatalysts.

    PubMed

    Yang, Yoojin; Jin, Haneul; Kim, Ho Young; Yoon, Jisun; Park, Jongsik; Baik, Hionsuck; Joo, Sang Hoon; Lee, Kwangyeol

    2016-08-18

    Multimetallic nanocatalysts with a controlled structure can provide enhanced catalytic activity and durability by exploiting electronic, geometric, and strain effects. Herein, we report the synthesis of a novel ternary nanocatalyst based on Mo doped PtNi dendritic nanowires (Mo-PtNi DNW) and its bifunctional application in the methanol oxidation reaction (MOR) at the anode and the oxygen reduction reaction (ORR) at the cathode for direct methanol fuel cells. An unprecedented Mo-PtNi DNW structure can combine multiple structural attributes of the 1D nanowire morphology and dendritic surfaces. In the MOR, Mo-PtNi DNW exhibits superior activity to Pt/C and Mo doped Pt dendritic nanowires (Mo-Pt DNW), and excellent durability. Furthermore, Mo-PtNi DNW demonstrates excellent activity and durability for the ORR. This work highlights the important role of compositional and structural control in nanocatalysts for boosting catalytic performances. PMID:27507777

  13. Pattern formation in a sandpile of ternary granular mixtures.

    PubMed

    Shimokawa, Michiko; Suetsugu, Yuki; Hiroshige, Ryoma; Hirano, Takeru; Sakaguchi, Hidetsugu

    2015-06-01

    Pattern formation in a sandpile is investigated by pouring a ternary mixture of grains into a vertical narrow cell. Size segregation in avalanches causes the formation of patterns. Four kinds of patterns emerge: stratification, segregation, upper stratification-lower segregation, and upper segregation-lower stratification. A phase diagram is constructed in a parameter space of θ(11)/θ(33) and θ(22)/θ(33), where θ(11),θ(22), and θ(33) are the repose angles of small, intermediate, and large grains, respectively. To qualitatively understand pattern formation, a phenomenological model based on a roll-or-stay rule is proposed. A similar pattern formation is found in a numerical simulation of the phenomenological model. These results suggest that the ratios of the repose angles of three kinds of grains are important for pattern formation in a sandpile. PMID:26172703

  14. The isothermal section of the Zrsbnd Crsbnd Cu ternary system at 580 °C

    NASA Astrophysics Data System (ADS)

    Tang, Junkai; Liu, Yuqin; Shen, Jianyun

    2016-10-01

    The 580 °C isothermal section of the Zrsbnd Crsbnd Cu ternary system was determined by means of X-ray diffraction, scanning electron microscopy and electron probe microanalysis. This isothermal section contained 10 single-phase regions, 18 two-phase regions and 9 three-phase regions. No ternary compound was found at 580 °C in the system. The solubility of Cu in the ZrCr2 cubic Laves C15 phase and the solubility of Cr and Cu in the terminal α-Zr solid solution phase were determined. The site occupation of element Cu in the ZrCr2 cubic Laves C15 phase was determined by Rietveld refinement. The Cu prefers to occupy the position of Cr. The CuZr phase, which is not stable at 580 °C in the binary Cusbnd Zr system, was confirmed to exist at this temperature in the Zrsbnd Crsbnd Cu ternary system. This is probably due to that the dissolving of Cr in the CuZr phase increases its thermodynamic stability.

  15. ThermoData Engine Database - Pure Compounds and Binary Mixtures

    National Institute of Standards and Technology Data Gateway

    SRD 103b NIST ThermoData Engine Version 6.0 - Pure CompoThermoData Engine Database - Pure Compounds and Binary Mixtures (PC database for purchase)   This database contains property data for more than 21,000 pure compounds, 37,500 binary mixtures, 10,000 ternary mixtures, and 6,000 chemical reactions.

  16. Equal area rule methods for ternary systems

    SciTech Connect

    Shyu, G.S.; Hanif, N.S.M.; Alvarado, J.F.J.; Hall, K.R.; Eubank, P.T.

    1995-12-01

    The phase equilibrium behavior of fluid mixtures is an important design consideration for both chemical processes and oil production. Eubank and Hall have recently shown the equal area rule (EAR) applies to the composition derivative of the Gibbs energy of a binary system at fixed pressure and temperature regardless of derivative continuity. A sufficient condition for equilibria, EAR is faster and simpler than either the familiar tangent-line method or the area method of Eubank et al. Here, the authors show that EAR can be extended to ternary systems exhibiting one, two, or three phases at equilibrium. A single directional vector is searched in composition space; at equilibrium, this vector is the familiar tie line. A sensitive criterion for equilibrium under EAR is equality of orthogonal derivatives such as ({partial_derivative}g/{partial_derivative}x{sub 1}){sub x{sub 2}P,T} at the end points ({alpha} and {beta}), where g {equivalent_to} ({Delta}{sub m}G/RT). Repeated use of the binary algorithm published in the first reference allows rapid, simple solution of ternary problems, even with hand-held calculations for cases where the background model is simple (e.g., activity coefficient models) and the derivative continuous.

  17. Thermodynamic and structural characterization of the UFeO4 compound

    NASA Astrophysics Data System (ADS)

    Labroche, D.; Rogez, J.; Dugne, O.; Laval, J. P.

    2000-07-01

    In order to establish the whole ternary phase diagram (U-Fe-O), which is one of the main systems in the nuclear safety and enrichment programs, the UFeO4 ternary compound must be characterized with more precision. Indeed, the knowledge of this compound is essential because an experimental determination of the isothermal section at 1300 K shows that UFeO4 is involved in three-phase equilibria. The purpose of this work is to obtain thermodynamic data and new structural information on this ternary oxide.

  18. True ternary fission, the collinear cluster tripartition (CCT) of {sup 252}Cf

    SciTech Connect

    Oertzen, W. von; Pyatkov, Y. V.; Kamanin, D.

    2012-10-20

    In systematic work over the last decade (see Pyatkov et al. [12] and refs therein), the ternary fission decay of heavy nuclei, in {sup 235}U(n,fff) and {sup 252}Cf(sf) has been studied in a collinear geometry. The name used for this process is (CCT), with three fragments of similar size in a collinear decay, it is the true ternary fission. This decay has been observed in spontaneous fission as well as in a neutron induced reaction. The measurements are based on different experimental set-ups, with binary coincidences containing TOF and energy determinations. With two detector telescopes placed at 180 Degree-Sign , the measurements of masses and energies of each of the registered two fragments, give complete kinematic solutions. Thus the missing mass events in binary coincidences can be determined, these events are obtained by blocking one of the lighter fragments on a structure in front of the detectors. The relatively high yield of CCT (more than 10{sup -3} per binary fission) is explained. It is due to the favourable Q-values (more positive than for binary) and the large phase space of the ternary CCT-decay, dominated by three (magic) clusters: e.g. isotopes of Sn, Ca and Ni, {sup 132}Sn+{sup 50}Ca+{sup 70}Ni. It is shown that the collinear (prolate) geometry has the favoured potential energy relative to the oblate shapes. The ternary fission is considered to be a sequential process. With this assumption the kinetic energies of the fragments have been calculated by Vijay et al.. The third fragments have very low kinetic energies (below 20 MeV) and have thus escaped their detection in previous work on 'ternary fission', where in addition an oblate shape and a triangle for the momentum vectors have been assumed.

  19. True ternary fission, the collinear cluster tripartition (CCT) of 252Cf

    NASA Astrophysics Data System (ADS)

    von Oertzen, W.; Pyatkov, Y. V.; Kamanin, D.

    2012-10-01

    In systematic work over the last decade (see Pyatkov et al. [12] and refs therein), the ternary fission decay of heavy nuclei, in 235U(n,fff) and 252Cf(sf) has been studied in a collinear geometry. The name used for this process is (CCT), with three fragments of similar size in a collinear decay, it is the true ternary fission. This decay has been observed in spontaneous fission as well as in a neutron induced reaction. The measurements are based on different experimental set-ups, with binary coincidences containing TOF and energy determinations. With two detector telescopes placed at 180°, the measurements of masses and energies of each of the registered two fragments, give complete kinematic solutions. Thus the missing mass events in binary coincidences can be determined, these events are obtained by blocking one of the lighter fragments on a structure in front of the detectors. The relatively high yield of CCT (more than 10-3 per binary fission) is explained. It is due to the favourable Q-values (more positive than for binary) and the large phase space of the ternary CCT-decay, dominated by three (magic) clusters: e.g. isotopes of Sn, Ca and Ni, 132Sn+50Ca+70Ni. It is shown that the collinear (prolate) geometry has the favoured potential energy relative to the oblate shapes. The ternary fission is considered to be a sequential process. With this assumption the kinetic energies of the fragments have been calculated by Vijay et al. [1]. The third fragments have very low kinetic energies (below 20 MeV) and have thus escaped their detection in previous work on "ternary fission", where in addition an oblate shape and a triangle for the momentum vectors have been assumed.

  20. Systems R-Fe-O ( R=Ho, Er): Thermodynamic properties of ternary oxides using differential scanning calorimetry and solid-state electrochemical cells

    NASA Astrophysics Data System (ADS)

    Parida, S. C.; Rakshit, S. K.; Dash, S.; Singh, Ziley; Sen, B. K.; Venugopal, V.

    2006-07-01

    The thermodynamic properties of three different types of ternary oxides RFeO 3(s), R3Fe 5O 12(s) and RFe 2O 4(s) (where R=Ho and Er) have been determined by calorimetric and solid-state galvanic cell methods. Heat capacities of RFeO 3(s) and R3Fe 5O 12(s) have been determined by differential scanning calorimetry from 130 to 860 K. Heat capacity measurements from 130 to 860 K revealed λ-type anomalies for RFeO 3(s) and R3Fe 5O 12(s) compounds which are assigned due to magnetic order-disorder transitions. The oxygen chemical potentials corresponding to the three-phase equilibria involving these ternary oxides have been determined by using solid-state electrochemical cells. The standard molar Gibbs energies of formation of RFeO 3(s), R3Fe 5O 12(s) and RFe 2O 4(s) have been computed from the oxygen potential data. Based on the thermodynamic information, oxygen potential diagrams have been computed for the systems R-Fe-O ( R=Ho and Er) at two different temperatures: T=1250 and 1450 K. Thermodynamic functions like Cp,mo, Smo, Ho, Go, (HTo-H0o), (HTo-H298.15 Ko), -(GTo-H298.15 Ko)/T, ΔHmo, and ΔGmo have been generated for the compounds RFeO 3(s) and R3Fe 5O 12(s) based on the experimental data obtained in this study and the available data in the literature.

  1. [Analyses of biogenic related compounds based on intramolecular excimer-forming fluorescence derivatization].

    PubMed

    Yoshida, Hideyuki

    2003-08-01

    A highly selective and sensitive method based on a novel concept is introduced for the assay of biological substances. This method is based on an intramolecular excimer-forming fluorescence derivatization with a pyrene reagent, followed by reverse-phase HPLC. Polyamines, polyphenols, and dicarboxylic acids, which have two or more reactive functional groups in a molecule, were converted to the corresponding polypyrene-labeled derivatives by reaction with the appropriate pyrene reagent. The derivatives exhibited intramolecular excimer fluorescence (440-520 nm), which can clearly be discriminated from the monomer (normal) fluorescence (360-420 nm) emitted by pyrene reagents and monopyrene-labeled derivatives of monofunctional compounds. With excimer fluorescence detection, highly selective and sensitive determination of polyamines, polyphenols, and dicarboxylic acids can be achieved. Furthermore, the methods were successfully applied to the determination of various biological and environmental substances in real samples, which require only a small amount of sample and simple pretreatment.

  2. Simple nanoparticle-based luminometric method for molecular weight determination of polymeric compounds.

    PubMed

    Pihlasalo, Sari; Virtamo, Maria; Legrand, Nicolas; Hänninen, Pekka; Härmä, Harri

    2014-01-21

    A nanoparticle-based method utilizing time-resolved luminescence resonance energy transfer (TR-LRET) was developed for molecular weight determination. This mix-and-measure nanoparticle method is based on the competitive adsorption between the analyte and the acceptor-labeled protein to donor Eu(III) nanoparticles. The size-dependent adsorption of molecules enables the molecular weight determination of differently sized polymeric compounds down to a concentration level of micrograms per liter. The molecular weight determination from 1 to 10 kDa for polyamino acids and from 0.3 to 70 kDa for polyethylene imines is demonstrated. The simple and cost-effective nanoparticle method as microtiter plate assay format shows great potential for the detection of the changes in molecular weight or for quantification of differently sized molecules in biochemical laboratories and in industrial polymeric processes.

  3. A proton transfer reaction mass spectrometry based system for determining plant uptake of volatile organic compounds

    NASA Astrophysics Data System (ADS)

    Tani, Akira; Kato, Shungo; Kajii, Yoshizumi; Wilkinson, Michael; Owen, Sue; Hewitt, Nick

    In order to evaluate the contribution that higher plants make to the removal of volatile organic compounds from the atmosphere, a measurement system consisting of a proton transfer reaction mass spectrometer (PTR-MS), CO 2 analyzer, diffusion devise and leaf enclosure was established. The uptake of VOCs by Golden Pothos ( Epipremnum aureum) was investigated. The overall relative error associated with measurements made using this system was <2.2% when a Golden Pothos leaf was exposed to 75-750 ppbv of methyl isobutyl ketone (MIBK). Even at the lowest MIBK concentration, more than 2.2% of the inflowing VOC was lost to the leaf, representing a detectable and positive MIBK uptake rate by the plant. The results of the investigation were compared with a measurement system based on gas chromatography analysis and it was shown that the use of a PTR-MS based system can significantly increase the certainties in determining the rate of VOC uptake by plants.

  4. Nanomaterial-based sensors for detection of disease by volatile organic compounds.

    PubMed

    Broza, Yoav Y; Haick, Hossam

    2013-05-01

    The importance of developing new diagnostic and detection technologies for the growing number of clinical challenges is rising each year. Here, we present a concise, yet didactic review on a new diagnostics frontier based on the detection of disease-related volatile organic compounds (VOCs) by means of nanomaterial-based sensors. Nanomaterials are ideal for such sensor arrays because they are easily fabricated, chemically versatile and can be integrated into currently available sensing platforms. Following a general introduction, we provide a brief description of the VOC-related diseases concept. Then, we focus on detection of VOC-related diseases by selective and crossreactive sensing approaches, through chemical, optical and mechanical transducers incorporating the most important classes of nanomaterials. Selected examples of the integration of nanomaterials into selective sensors and crossreactive sensor arrays are given. We conclude with a brief discussion on the integration possibilities of different types of nanomaterials into sensor arrays, and the expected outcomes and limitations.

  5. Yeast-Based High-Throughput Screens to Identify Novel Compounds Active against Brugia malayi

    PubMed Central

    Bilsland, Elizabeth; Bean, Daniel M.; Devaney, Eileen; Oliver, Stephen G.

    2016-01-01

    Background Lymphatic filariasis is caused by the parasitic worms Wuchereria bancrofti, Brugia malayi or B. timori, which are transmitted via the bites from infected mosquitoes. Once in the human body, the parasites develop into adult worms in the lymphatic vessels, causing severe damage and swelling of the affected tissues. According to the World Health Organization, over 1.2 billion people in 58 countries are at risk of contracting lymphatic filariasis. Very few drugs are available to treat patients infected with these parasites, and these have low efficacy against the adult stages of the worms, which can live for 7–15 years in the human body. The requirement for annual treatment increases the risk of drug-resistant worms emerging, making it imperative to develop new drugs against these devastating diseases. Methodology/Principal Findings We have developed a yeast-based, high-throughput screening system whereby essential yeast genes are replaced with their filarial or human counterparts. These strains are labeled with different fluorescent proteins to allow the simultaneous monitoring of strains with parasite or human genes in competition, and hence the identification of compounds that inhibit the parasite target without affecting its human ortholog. We constructed yeast strains expressing eight different Brugia malayi drug targets (as well as seven of their human counterparts), and performed medium-throughput drug screens for compounds that specifically inhibit the parasite enzymes. Using the Malaria Box collection (400 compounds), we identified nine filarial specific inhibitors and confirmed the antifilarial activity of five of these using in vitro assays against Brugia pahangi. Conclusions/Significance We were able to functionally complement yeast deletions with eight different Brugia malayi enzymes that represent potential drug targets. We demonstrated that our yeast-based screening platform is efficient in identifying compounds that can discriminate between

  6. Lethal synergism between organic and inorganic wood preservatives via formation of an unusual lipophilic ternary complex

    SciTech Connect

    Sheng, Zhi-Guo; Li, Yan; Fan, Rui-Mei; Chao, Xi-Juan; Zhu, Ben-Zhan

    2013-02-01

    We have shown previously that exposing bacteria to wood preservatives pentachlorophenol (PCP) and copper-containing compounds together causes synergistic toxicity. However, it is not clear whether these findings also hold true in mammalian cells; and if so, what is the underlying molecular mechanism? Here we show that PCP and a model copper complex bis-(1,10-phenanthroline) cupric (Cu(OP){sub 2}), could also induce synergistic cytotoxicity in human liver cells. By the single crystal X-ray diffraction and atomic absorption spectroscopy assay, the synergism was found to be mainly due to the formation of a lipophilic ternary complex with unusual structural and composition characteristics and subsequent enhanced cellular copper uptake, which markedly promoted cellular reactive oxygen species (ROS) production, leading to apoptosis by decreasing mitochondrial membrane potential, increasing pro-apoptotic protein expression, releasing cytochrome c from mitochondria and activating caspase-3, and -9. Analogous results were observed with other polychlorinated phenols (PCPs) and Cu(OP){sub 2}. Synergistic cytotoxicity could be induced by PCP/Cu(OP){sub 2} via formation of an unusual lipophilic complex in HepG2 cells. The formation of ternary complexes with similar lipophilic character could be of relevance as a general mechanism of toxicity, which should be taken into consideration especially when evaluating the toxicity of environmental pollutants found at currently-considered non- or sub-toxic concentrations. -- Highlights: ► The combination of PCP/Cu(OP){sub 2} induces synergistic cytotoxicity in HepG2 cells. ► The synergism is mainly due to forming a lipophilic ternary complex between them. ► The formation of lipophilic ternary complex enhances cellular copper uptake. ► PCP/Cu(OP){sub 2} stimulates the cellular ROS production. ► The ROS promoted by PCP/Cu(OP){sub 2} induces mitochondria-dependent apoptosis.

  7. Compound fault diagnosis of rotating machinery based on OVMD and a 1.5-dimension envelope spectrum

    NASA Astrophysics Data System (ADS)

    Yan, Xiaoan; Jia, Minping; Xiang, Ling

    2016-07-01

    Owing to the character of diversity and complexity, the compound fault diagnosis of rotating machinery under non-stationary operation has turned into a challenging task. In this paper, a novel method based on the optimal variational mode decomposition (OVMD) and 1.5-dimension envelope spectrum is proposed for detecting the compound faults of rotating machinery. In this method, compound fault signals are first decomposed by using OVMD containing optimal decomposition parameters, and several intrinsic mode components are obtained. Then, an adaptive selection method based on the weight factor (WF) is presented to choose two intrinsic mode components that contain the principal fault characteristic information. Finally, the 1.5-dimension envelope spectrum of the selected intrinsic mode components is utilized to extract the compound fault characteristic information of vibration signals. The performance of the proposed method is demonstrated by using the simulation signal and the experimental vibration signals collected from a rolling bearing and a gearbox with compound faults. The analysis results suggest that the proposed method is not only capable of detecting compound faults of a bearing and a gearbox, but can separate the characteristic signatures of compound faults. The research offers a new means for the compound fault diagnosis of rotating machinery.

  8. Flashpoint prediction for ternary mixtures of alcohols with water for CFD simulation of unsteady flame propagation during explosion

    NASA Astrophysics Data System (ADS)

    Skřínský, Jan; Vereš, Ján; Ševčíková, Silvie Petránková

    2016-06-01

    Aqueous solutions of binary and ternary mixtures of alcohols are of considerable interest for a wide range of scientists and technologists. Simple dimensionless experimental formulae based on rational reciprocal and polynomial functions are proposed for correlation of the flashpoint data of binary mixtures of two components. The formulae are based on data obtained from flashpoint experiments and predictions. The main results are the derived experimental flashpoint values for ternary mixtures of two aqueous-organic solutions and the model prediction of maximum explosion pressure values for the studied mixtures. Potential application for the results concerns the assessment of fire and explosion hazards, and the development of inherently safer designs for chemical processes containing binary and ternary partially miscible mixtures of an aqueous-organic system. The goal of this article is to present the results of modelling using these standard models and to demonstrate its importance in the area of CFD simulation.

  9. Analysis of Iterative Screening with Stepwise Compound Selection Based on Novartis In-house HTS Data.

    PubMed

    Paricharak, Shardul; IJzerman, Adriaan P; Bender, Andreas; Nigsch, Florian

    2016-05-20

    With increased automation and larger compound collections, the development of high-throughput screening (HTS) started replacing previous approaches in drug discovery from around the 1980s onward. However, even today it is not always appropriate, or even feasible, to screen large collections of compounds in a particular assay. Here, we present an efficient method for iterative screening of small subsets of compound libraries. With this method, the retrieval of active compounds is optimized using their structural information and biological activity fingerprints. We validated this approach retrospectively on 34 Novartis in-house HTS assays covering a wide range of assay biology, including cell proliferation, antibacterial activity, gene expression, and phosphorylation. This method was employed to retrieve subsets of compounds for screening, where selected hits from any given round of screening were used as starting points to select chemically and biologically similar compounds for the next iteration. By only screening ∼1% of the full screening collection (∼15 000 compounds), the method consistently retrieves diverse compounds belonging to the top 0.5% of the most active compounds for the HTS campaign. For most of the assays, over half of the compounds selected by the method were found to be among the 5% most active compounds of the corresponding full-deck HTS. In addition, the stringency of the iterative method can be modified depending on the number of compounds one can afford to screen, making it a flexible tool to discover active compounds efficiently. PMID:26878899

  10. Platinum(II)-Oligonucleotide Coordination Based Aptasensor for Simple and Selective Detection of Platinum Compounds.

    PubMed

    Cai, Sheng; Tian, Xueke; Sun, Lianli; Hu, Haihong; Zheng, Shirui; Jiang, Huidi; Yu, Lushan; Zeng, Su

    2015-10-20

    Wide use of platinum-based chemotherapeutic regimens for the treatment for carcinoma calls for a simple and selective detection of platinum compound in biological samples. On the basis of the platinum(II)-base pair coordination, a novel type of aptameric platform for platinum detection has been introduced. This chemiluminescence (CL) aptasensor consists of a designed streptavidin (SA) aptamer sequence in which several base pairs were replaced by G-G mismatches. Only in the presence of platinum, coordination occurs between the platinum and G-G base pairs as opposed to the hydrogen-bonded G-C base pairs, which leads to SA aptamer sequence activation, resulting in their binding to SA coated magnetic beads. These Pt-DNA coordination events were monitored by a simple and direct luminol-peroxide CL reaction through horseradish peroxidase (HRP) catalysis with a strong chemiluminescence emission. The validated ranges of quantification were 0.12-240 μM with a limit of detection of 60 nM and selectivity over other metal ions. This assay was also successfully used in urine sample determination. It will be a promising candidate for the detection of platinum in biomedical and environmental samples.

  11. Preparation of Sn—Ag—In ternary solder bumps by electroplating in sequence and reliability

    NASA Astrophysics Data System (ADS)

    Dongliang, Wang; Yuan, Yuan; Le, Luo

    2011-08-01

    This paper describes a technique that can obtain ternary Sn—Ag—In solder bumps with fine pitch and homogenous composition distribution. The mainfeature of this process is that tin-silver and indium are electroplated on copper under bump metallization (UBM) in sequence. After an accurate reflow process, Sn1.8Ag9.4In solder bumps are obtained. It is found that the intermetallic compounds (IMCs) between Sn—Ag—In solder and Cu grow with the reflow time, which results in an increase in Ag concentration in the solder area. So during solidification, more Ag2In nucleates and strengthens the solder.

  12. LASER APPLICATIONS AND OTHER ASPECTS OF QUANTUM ELECTRONICS Nonlinearity, optoelectronic properties, and their correlations for some mixed ternary defect chalcopyrites

    NASA Astrophysics Data System (ADS)

    Dutta Roy, S.

    2010-12-01

    The refractive index, optical nonlinearity, lowest energy band gap, and other related parameters of some mixed defect ternary chalcopyrites are calculated using Levine's bond charge model and its modification developed by Samanta et al. for multinary and mixed compounds. The dependence of the band gap energy on the average quantum number, molecular weight, and anion displacement parameter is shown for the first time, which will be very useful for designing various optoelectronic and nonlinear laser devices.

  13. Analytical bond-order potential for the Cd-Zn-Te ternary system

    NASA Astrophysics Data System (ADS)

    Ward, D. K.; Zhou, X. W.; Wong, B. M.; Doty, F. P.; Zimmerman, J. A.

    2012-12-01

    Cd-Zn-Te ternary alloyed semiconductor compounds are key materials in radiation detection and photovoltaic applications. Currently, crystalline defects such as dislocations limit the performance of these materials. Atomistic simulations are a powerful method for exploring crystalline defects at a resolution unattainable by experimental techniques. To enable accurate atomistic simulations of defects in the Cd-Zn-Te systems, we develop a full Cd-Zn-Te ternary bond-order potential. This Cd-Zn-Te potential has numerous unique advantages over other potential formulations: (1) It is analytically derived from quantum mechanical theories and is therefore more likely to be transferable to environments that are not explicitly tested. (2) A variety of elemental and compound configurations (with coordination varying from 1 to 12) including small clusters, bulk lattices, defects, and surfaces are explicitly considered during parameterization. As a result, the potential captures structural and property trends close to those seen in experiments and quantum mechanical calculations and provides a good description of melting temperature, defect characteristics, and surface reconstructions. (3) Most importantly, this potential is validated to correctly predict the crystalline growth of the ground-state structures for Cd, Zn, Te elements as well as CdTe, ZnTe, and Cd1-xZnxTe compounds during highly challenging molecular dynamics vapor deposition simulations.

  14. Sorption of DOM and hydrophobic organic compounds onto sewage-based activated carbon.

    PubMed

    Björklund, Karin; Li, Loretta Y

    2016-01-01

    Treatment of stormwater via sorption has the potential to remove both colloidal and dissolved pollutants. Previous research shows that activated carbon produced from sewage sludge is very efficient in sorbing hydrophobic organic compounds (HOCs), frequently detected in stormwater. The aim of this research was to determine whether the presence of dissolved organic matter (DOM) has a negative effect on the adsorption of HOCs onto sludge-based activated carbon (SBAC) in batch adsorption tests. Batch adsorption tests were used to investigate the influence of two types of DOM - soil organic matter and humic acid (HA) technical standard - on the sorption of HOCs onto SBAC, and whether preloading adsorbent and adsorbates with DOM affects HOC sorption. The results indicate that soil DOM and HAs do not have a significant negative effect on the adsorption of HOCs under tested experimental conditions, except for a highly hydrophobic compound. In addition, preloading SBAC or HOCs with DOM did not lead to lower adsorption of HOCs. Batch adsorption tests appear to be inefficient for investigating DOM effects on HOC adsorption, as saturating the carbon is difficult because of high SBAC adsorption capacity and low HOC solubility, so that limited competition occurs on the sorbent. PMID:27533860

  15. Fresh broad (Vicia faba) tissue homogenate-based biosensor for determination of phenolic compounds.

    PubMed

    Ozcan, Hakki Mevlut; Sagiroglu, Ayten

    2014-08-01

    In this study, a novel fresh broad (Vicia faba) tissue homogenate-based biosensor for determination of phenolic compounds was developed. The biosensor was constructed by immobilizing tissue homogenate of fresh broad (Vicia faba) on to glassy carbon electrode. For the stability of the biosensor, general immobilization techniques were used to secure the fresh broad tissue homogenate in gelatin-glutaraldehyde cross-linking matrix. In the optimization and characterization studies, the amount of fresh broad tissue homogenate and gelatin, glutaraldehyde percentage, optimum pH, optimum temperature and optimum buffer concentration, thermal stability, interference effects, linear range, storage stability, repeatability and sample applications (Wine, beer, fruit juices) were also investigated. Besides, the detection ranges of thirteen phenolic compounds were obtained with the help of the calibration graphs. A typical calibration curve for the sensor revealed a linear range of 5-60 μM catechol. In reproducibility studies, variation coefficient (CV) and standard deviation (SD) were calculated as 1.59%, 0.64×10(-3) μM, respectively.

  16. Possibility of Mg- and Ca-based intermetallic compounds as new biodegradable implant materials.

    PubMed

    Hagihara, Koji; Fujii, Kenta; Matsugaki, Aira; Nakano, Takayoshi

    2013-10-01

    Mg- or Ca-based intermetallic compounds of Mg2Ca, Mg2Si, Ca2Si and CaMgSi are investigated as possible new candidates for biodegradable implant materials, attempting to improve the degradation behavior compared to Mg and Ca alloys. The reactivity of Ca can be indeed reduced by the formation of compounds with Mg and Si, but its reactivity is still high for applications as an implant material. In contrast, Mg2Si shows a higher corrosion resistance than conventional Mg alloys while retaining biodegradability. In cytotoxicity tests under the severe condition conducted in this study, both pure Mg and Mg2Si showed relatively high cytotoxicity on preosteoblast MC3T3-E1. However, the cell viability cultured in the Mg2Si extract medium was confirmed to be better than that in a pure Mg extract medium in all the conditions investigated with the exception of the 10% extract medium, because of the lower corrosion rate of Mg2Si. The cytotoxicity derived from the Si ion was not significantly detected in the Mg2Si extract medium in the concentration level of ~70 mg/l measured in the present study. For aiming the practical application of Mg2Si as an implant material, however, its brittle nature must be improved.

  17. Template-based combinatorial enumeration of virtual compound libraries for lipids

    PubMed Central

    2012-01-01

    A variety of software packages are available for the combinatorial enumeration of virtual libraries for small molecules, starting from specifications of core scaffolds with attachments points and lists of R-groups as SMILES or SD files. Although SD files include atomic coordinates for core scaffolds and R-groups, it is not possible to control 2-dimensional (2D) layout of the enumerated structures generated for virtual compound libraries because different packages generate different 2D representations for the same structure. We have developed a software package called LipidMapsTools for the template-based combinatorial enumeration of virtual compound libraries for lipids. Virtual libraries are enumerated for the specified lipid abbreviations using matching lists of pre-defined templates and chain abbreviations, instead of core scaffolds and lists of R-groups provided by the user. 2D structures of the enumerated lipids are drawn in a specific and consistent fashion adhering to the framework for representing lipid structures proposed by the LIPID MAPS consortium. LipidMapsTools is lightweight, relatively fast and contains no external dependencies. It is an open source package and freely available under the terms of the modified BSD license. PMID:23006594

  18. Cellulose oligomers production and separation for the synthesis of new fully bio-based amphiphilic compounds.

    PubMed

    Billès, Elise; Onwukamike, Kelechukwu N; Coma, Véronique; Grelier, Stéphane; Peruch, Frédéric

    2016-12-10

    Cellulose oligomers are water-soluble, on the contrary to cellulose, which greatly increase their application range. In this study, cellulose oligomers were obtained from the acidic hydrolysis of cellulose with phosphoric acid. The global yield in water-soluble oligomers was around 23% with polymerization degree (DP) ranging from 1 to 12. The cellulose oligomers DP distribution was successfully reduced by differential solubilisation in methanol as one of the goals of this work was to avoid the use of a time-consuming full chromatographic separation. The methanol-soluble oligomers were mainly low DP (≤3). The oligomers of higher molar mass, composed of 42% of cellotetraose and 36% of cellopentaose, were then functionalized and coupled with stearic acid through azide-alkyne click chemistry to obtain amphiphilic compounds. The self-assembly of these new bio-based compounds was finally investigated by dynamic light scattering (DLS) and transmission electron microscopy (TEM) and their critical micellar concentration (CMC) was found to be in the same range as alkylmaltosides and alkylglucosides. PMID:27577903

  19. Carbon functionalized mesoporous silica-based gas sensors for indoor volatile organic compounds.

    PubMed

    Liu, Yupu; Chen, Junchen; Li, Wei; Shen, Dengke; Zhao, Yujuan; Pal, Manas; Yu, Haijun; Tu, Bo; Zhao, Dongyuan

    2016-09-01

    Indoor organic gaseous pollution is a global health problem, which seriously threats the health and life of human all over the world. Hence, it is important to fabricate new sensing materials with high sensitivity and efficiency for indoor volatile organic compounds. In this study, a series of ordered mesoporous silica-based nanocomposites with uniform carbon coatings on the internal surface of silica mesopore channels were synthesized through a simple template-carbonization strategy. The obtained mesoporous silica-carbon nanocomposites not only possess ordered mesostructures, high surface areas (up to ∼759m(2)g(-1)), large and tunable pore sizes (2.6-10.2nm), but also have the improved hydrophobicity and anti-interference capability to environmental humidity. The sensing performances of the mesoporous silica-carbon nanocomposites to volatile organic compounds, such as ethylbenzene, methylbenzene, benzene, methanol, acetone, formaldehyde, dichloromethane and tetrahydrofuran, were systematically investigated. The relationships between the sensing performances and their properties, including mesostructures, surface areas, pore sizes, carbon contents and surface hydrophilic/hydrophobic interactions, have been achieved. The mesoporous silica-carbon nanocomposites with hexagonal mesostructure exhibit outstanding performance at room temperature to benzene and acetone with high responses, short response (2-3s) and recovery (16-19s) time, strong anti-interference to environmental humidity, and long-term stability (less than ∼5% loss of the frequency shifts after 42days). Therefore, the obtained mesoporous silica-carbon nanocomposites have a hopeful prospect in the field of environmental air quality monitoring.

  20. Alternative solution model for the ternary carbonate system CaCO3 - MgCO3 - FeCO3 - I. A ternary Bragg-Williams ordering model

    USGS Publications Warehouse

    McSwiggen, P.L.

    1993-01-01

    The minerals of the ternary carbonate system CaCO3 - MgCO3 - FeCO3 represent a complex series of solid solutions and ordering states. An understanding of those complexities requires a solution model that can both duplicate the subsolidus phase relationships and generate correct values for the activities. Such a solution model must account for the changes in the total energy of the system resulting from a change in the ordering state of the individual constituents. Various ordering models have been applied to binary carbonate systems, but no attempts have previously been made to model the ordering in the ternary system. This study derives a new set of equations that allow for the equilibrium degree of order to be calculated for a system involving three cations mixing on two sites, as in the case of the ternary carbonates. The method is based on the Bragg-Williams approach. From the degree of order, the mole fractions of the three cations in each of the two sites can be determined. Once the site occupancies have been established, a Margules-type mixing model can be used to determine the free energy of mixing in the solid solution and therefore the activities of the various components. ?? 1993 Springer-Verlag.

  1. A Randomized Controlled Study to Compare Conventional and Evidence Based Treatment Protocols in Fresh Compound Fractures

    PubMed Central

    Mahajan, Kanika; Singh, Girish Kumar; Kumar, Santosh; Avasthi, Sachin

    2016-01-01

    Introduction A recent concept review in Journal of Bone and Joint Surgery (JBJS) outlines evidence to control peri-operative infections in compound fractures. However, evidence for impact of adopting a protocol combining measures that have some evidence is lacking in literature. The present method of treatment at King George’s Medical University (KGMU) is representative of the conventional practice of managing compound fractures in India and is an appropriate control for trial against the Experimental Evidence Based Protocol (EBP). Aim To study the additional impact of adopting Evidence Based Protocol on parameters defining infection rate and bone union. Materials and Methods This randomized controlled study was conducted at the orthopaedics department of KGMU. Two hundred and twenty six patients of compound fractures of both bone leg, age > 12y were randomized to two groups. One group received standard treatment and the experimental group received treatment as per JBJS review. Statistical Analysis Random allocation was tested by comparing baseline characteristics of the two groups. The two groups were compared for all the outcome variables in terms of time to a negative wound culture, time to wound healing, time to union at fracture site and time to achieve complete range of motion at knee joint. Results Random allocation was successful. EBP group reported significantly lesser time to a negative culture report from wound (mean in conventional=4.619, experimental=1.9146, p=0.0006), lesser time to bony union (mean in conventional=23.8427 weeks, experimental=22.8125 weeks, p=0.0027), lesser time to wound healing (mean in conventional=14.4425 weeks experimental=10.4513 weeks, p=0.0032), and a lesser duration of hospital stay (mean in conventional=6.5982 days, experimental=4.5000 days, p=0.0343). Conclusion EBP based on the guidelines suggested by Fletcher et al., significantly shorten the time taken for achieving a negative culture and hasten wound and fracture

  2. Investigation on modes of toxic action to rats based on aliphatic and aromatic compounds and comparison with fish toxicity based on exposure routes.

    PubMed

    He, Jia; Li, Jin J; Wen, Yang; Tai, Hong W; Yu, Yang; Qin, Wei C; Su, Li M; Zhao, Yuan H

    2015-06-01

    The modes of toxic action (MOAs) play an important role in the assessment of the ecotoxicity of organic pollutants. However, few studies have been reported on the MOAs in rat toxicity. In this paper, the toxic contributions of functional groups in 1255 aromatic compounds were calculated from regression and were then compared with the toxic contributions in aliphatic compounds. The results show that some functional groups have same toxic contributions both in aromatic and aliphatic compounds, but some have not. To investigate the MOAs in rat toxicity, the distribution of toxic ratio (TR) was examined for well-known baseline and less inert compounds and thresholds of log TR=0.3 and 0.5 were used to classify baseline, less inert and reactive compounds. The results showed that some compounds identified as baseline compounds in fish toxicity were also classified as baseline compounds in rat toxicity. Except for phenols and anilines which were identified as less inert compounds in fish toxicity, aromatic compounds with functional groups such as ether, nitrile, nitrophenol, isocyanatoe and chloro were identified as less inert chemicals in rat toxicity. Reactive compounds identified in fish toxicity exhibit greater toxicity to rats. These compounds can undergo nucleophilic substitution, acylation and Schiff base formation with biological macromolecules. The critical body residues (CBRs) calculated from absorption and bioconcentration show that log 1/CBRs in rat toxicity are not equal to that in fish for some compounds. It suggests that the exposure route can affect the identification of MOAs between these two species for these compounds.

  3. Rescuing compound bioactivity in a secondary cell-based screening by using γ-cyclodextrin as a molecular carrier

    PubMed Central

    Claveria-Gimeno, Rafael; Vega, Sonia; Grazu, Valeria; de la Fuente, Jesús M; Lanas, Angel; Velazquez-Campoy, Adrian; Abian, Olga

    2015-01-01

    In vitro primary screening for identifying bioactive compounds (inhibitors, activators or pharmacological chaperones) against a protein target results in the discovery of lead compounds that must be tested in cell-based efficacy secondary screenings. Very often lead compounds do not succeed because of an apparent low potency in cell assays, despite an excellent performance in primary screening. Primary and secondary screenings differ significantly according to the conditions and challenges the compounds must overcome in order to interact with their intended target. Cellular internalization and intracellular metabolism are some of the difficulties the compounds must confront and different strategies can be envisaged for minimizing that problem. Using a novel screening procedure we have identified 15 compounds inhibiting the hepatitis C NS3 protease in an allosteric fashion. After characterizing biophysically the interaction with the target, some of the compounds were not able to inhibit viral replication in cell assays. In order to overcome this obstacle and potentially improve cellular internalization three of these compounds were complexed with γ-cyclodextrin. Two of them showed a five- and 16-fold activity increase, compared to their activity when delivered as free compounds in solution (while γ-cyclodextrin did not show antiviral activity by itself). The most remarkable result came from a third compound that showed no antiviral activity in cell assays when delivered free in solution, but its γ-cyclodextrin complex exhibited a 50% effective concentration of 5 μM. Thus, the antiviral activity of these compounds can be significantly improved, even completely rescued, using γ-cyclodextrin as carrier molecule. PMID:25834436

  4. Phase Equilibria of the Sn-Ni-Si Ternary System and Interfacial Reactions in Sn-(Cu)/Ni-Si Couples

    NASA Astrophysics Data System (ADS)

    Fang, Gu; Chen, Chih-chi

    2015-07-01

    Interfacial reactions in Sn/Ni-4.5 wt.%Si and Sn-Cu/Ni-4.5 wt.%Si couples at 250°C, and Sn-Ni-Si ternary phase equilibria at 250°C were investigated in this study. Ni-Si alloys, which are nonmagnetic, can be regarded as a diffusion barrier layer material in flip chip packaging. Solder/Ni-4.5 wt.%Si interfacial reactions are crucial to the reliability of soldered joints. Phase equilibria information is essential for development of solder/Ni-Si materials. No ternary compound is present in the Sn-Ni-Si ternary system at 250°C. Extended solubility of Si in the phases Ni3Sn2 and Ni3Sn is 3.8 and 6.1 at.%, respectively. As more Si dissolves in these phases their lattice constants decrease. No noticeable ternary solubility is observed for the other intermetallics. Interfacial reactions in solder/Ni-4.5 wt.%Si are similar to those for solder/Ni. Si does not alter the reaction phases. No Si solubility in the reaction phases was detected, although rates of growth of the reaction phases were reduced. Because the alloy Ni-4.5 wt.%Si reacts more slowly with solders than pure Ni, the Ni-4.5 wt.%Si alloy could be a potential new diffusion barrier layer material for flip chip packaging.

  5. Experimental, theoretical and docking studies of 2-hydroxy Schiff base type compounds derived from 2-amino-4-chlorobenzenethiol

    NASA Astrophysics Data System (ADS)

    Kusmariya, Brajendra S.; Mishra, A. P.

    2015-12-01

    We report here synthesis, DFT, Docking and Fluorescence studies of three Schiff base organic compounds viz. 2-{(E)-[(5-chloro-2-sulfanylphenyl)imino]methyl}phenol (1); 2,4-dichloro-6-{(E)-[(5-chloro-2-sulfanylphenyl)imino]methyl}phenol (2) and 2-{(E)-[(5-chloro-2-sulfanylphenyl) imino] methyl}-5-(diethylamino) phenol (3). These compounds have been characterized by elemental, FTIR, electronic and 1H NMR spectral techniques. Spectroscopic studies reveal that all the compounds exist in enol-form in the solid state whereas keto and enol, both forms exist in solution. The fluorescence behavior has been studied in DMF solvents and 1 &2 compound exhibit more efficient fluorescence properties. The molecular geometry of all the compounds in the ground state has been computed using the Hartree-Fock (HF) and density functional theory (DFT) with the 6-31++G basis set. The theoretical electronic absorption spectra of the compounds have been predicted using TD-DFT and TD-HF methods and compared with experimental spectral results. The predicted nonlinear optical properties of all the compounds are higher than those of urea. In addition to DFT calculations; frequency calculations, mulliken charge distribution, HOMO-LUMO and molecular electrostatic potential (MEP) have also been computed at the same level of theory. Molecular docking studies of the compounds in the active site of CAII (PDB code: 1CNX) have been performed to predict their possible binding modes in the active site of target carbonic anhydrase II enzyme.

  6. Carbazole-based emitting compounds: Synthesis, photophysical properties and formation of nanoparticles

    NASA Astrophysics Data System (ADS)

    Adhikari, Ravi M.

    Carbazole is a heterocyclic tricyclic aromatic organic compound consisting of two six-membered benzene rings fused on either side of a five-membered nitrogen-containing ring. A large number of carbazole derivatives have been designed and synthesized and organic electronic devices based on these derivatives such as organic light emitting diodes (OLEDs), have been investigated. Ever since Tang and VanSlyke constructed electroluminescent (EL) devices using organic materials as emitters, development of efficient and stable EL materials has taken good momentum. Carbazole derivatives are widely used as materials for EL and hole-transporting layers of OLEDs which use their high charge mobility. The optical and electrical properties of carbazoles are affected by substitution on the 2-, 3-, 6-, 7- and 9H-positions. Many carbazole derivatives have sufficiently high triplet energy to make them an efficient host where they can serve as red, green, or blue triplet emitters. Highly fluorescent and stable carbazole-based compounds were synthesized and characterized. Substitution of carbazoles at 3- and 6-position by tert-butyl group enhanced the solubility. They showed high extinction coefficients of absorption (Amax ≈ 328-353 nm) and quantum yields of fluorescence (lambdamax ≈ 386-437 nm; phiF ≈ 0.72-0.89; tauF ≈ 2.09-3.91 ns) in dichloromethane. The quantum yields of fluorescence of these compounds in the solid state were also high (lambdamax ≈ 385-422 nm; phiF ≈ 0.40-0.85). Simple synthetic procedures were developed to prepare other stable carbazoles. These compounds emit blue, green, and orange-red light. The red-shifted emission in the solid state which can be as much as 120nm relative to that in solution is highly dependent on the nature and positions of the substituents. The presence of a carbaldehyde or malononitrile on the carbazole moiety quenches fluorescence severely in solution and in the solid state. However, the effect is not the same for the

  7. Reduced ternary molybdenum and tungsten sulfides and hydroprocessing catalysis therewith

    DOEpatents

    Hilsenbeck, S.J.; McCarley, R.E.; Schrader, G.L.; Xie, X.B.

    1999-02-16

    New amorphous molybdenum/tungsten sulfides with the general formula M{sup n+}{sub 2x/n}(L{sub 6}S{sub 8})S{sub x}, where L is molybdenum or tungsten and M is a ternary metal, has been developed. Characterization of these amorphous materials by chemical and spectroscopic methods (IR, Raman, PES) shows that the (M{sub 6}S{sub 8}){sup 0} cluster units are present. Vacuum thermolysis of the amorphous Na{sub 2x}(Mo{sub 6}S{sub 8})S{sub x}{hor_ellipsis}yMeOH first produces poorly crystalline NaMo{sub 6}S{sub 8} by disproportionation at 800 C and well-crystallized NaMo{sub 6}S{sub 8} at {>=} 900 C. Ion-exchange of the sodium material in methanol with soluble M{sup 2+} and M{sup 3+} salts (M=Sn, Co, Ni, Pb, La, Ho) produces the M{sup n+}{sub 2x/n}(Mo{sub 6}S{sub 8})S{sub x}{hor_ellipsis}yMeOH compounds. Additionally, the new reduced ternary molybdenum sulfides with the general formula M{sup n+}{sub 2x/n}Mo{sub 6}S{sub 8+x}(MeOH){sub y}[MMOS] (M=Sn, Co, Ni) is an effective hydrodesulfurization (HDS) catalyst both as-prepared and after a variety of pretreatment conditions. Under specified pretreatment conditions with flowing hydrogen gas, the SnMoS type catalyst can be stabilized, and while still amorphous, can be considered as ``Chevrel phase-like`` in that both contain Mo{sub 6}S{sub 8} cluster units. Furthermore, the small cation NiMoS and CoMoS type pretreated catalyst is shown to be very active HDS catalysts with rates that exceeded the model unpromoted and cobalt-promoted MoS{sub 2} catalysts. 9 figs.

  8. Reduced ternary molybdenum and tungsten sulfides and hydroprocessing catalysis therewith

    DOEpatents

    Hilsenbeck, Shane J.; McCarley, Robert E.; Schrader, Glenn L.; Xie, Xiaobing

    1999-02-16

    New amorphous molybdenum/tungsten sulfides with the general formula M.sup.n+.sub.2x/n (L.sub.6 S.sub.8)S.sub.x, where L is molybdenum or tungsten and M is a ternary metal, has been developed. Characterization of these amorphous materials by chemical and spectroscopic methods (IR, Raman, PES) shows that the (M.sub.6 S.sub.8).sup.0 cluster units are present. Vacuum thermolysis of the amorphous Na.sub.2x (Mo.sub.6 S.sub.8)S.sub.x .multidot.yMeOH first produces poorly crystalline NaMo.sub.6 S.sub.8 by disproportionation at 800.degree. C. and well-crystallized NaMo.sub.6 S.sub.8 at .gtoreq. 900.degree. C. Ion-exchange of the sodium material in methanol with soluble M.sup.2+ and M.sup.3+ salts (M=Sn, Co, Ni, Pb, La, Ho) produces the M.sup.n+.sub.2x/n (Mo.sub.6 S.sub.8)S.sub.x .multidot.yMeOH compounds. Additionally, the new reduced ternary molybdenum sulfides with the general formula M.sup.n+.sub.2x/n Mo.sub.6 S.sub.8+x (MeOH).sub.y ›MMOS! (M=Sn, Co, Ni) is an effective hydrodesulfurization (HDS) catalyst both as-prepared and after a variety of pretreatment conditions. Under specified pretreatment conditions with flowing hydrogen gas, the SnMoS type catalyst can be stabilized, and while still amorphous, can be considered as "Chevrel phase-like" in that both contain Mo.sub.6 S.sub.8 cluster units. Furthermore, the small cation NiMoS and CoMoS type pretreated catalyst showed to be very active HDS catalysts with rates that exceeded the model unpromoted and cobalt-promoted MoS.sub.2 catalysts.

  9. [Construction of Three-Dimensional Isobologram for Ternary Pollutant Mixtures].

    PubMed

    2015-12-01

    Tongji University, Shanghai 200092, China) Isobolographic analysis was widely used in the interaction assessment of binary mixtures. However, how to construct a three-dimensional (3D) isobologram for the assessment of toxicity interaction within ternary mixtures is still not reported up to date. The main purpose of this paper is to develop a 3D isobologram where the relative concentrations of three components are acted as three coordinate axes in 3D space to examine the toxicity interaction within ternary mixtures. Taking six commonly used pesticides in China, including three herbicides (2, 4-D, desmetryne and simetryn) and three insecticides ( dimethoate, imidacloprid and propoxur) as the mixture components, the uniform design ray procedure (UD-Ray) was used to rationally design the concentration composition of various components in the ternary mixtures so that effectively and comprehensively reflected the variety of actual environmental concentrations. The luminescent inhibition toxicities of single pesticides and their ternary mixtures to Vibrio fischeri at various concentration levels were determined by the microplate toxicity analysis. Selecting concentration addition (CA) as the addition reference, 3D isobolograms were constructed to study the toxicity interactions of various ternary mixtures. The results showed that the 3D isobologram could clearly and directly exhibit the toxicity interactions of ternary mixtures, and extend the use of isobolographic analysis into the ternary mixtures.

  10. Supramolecular aggregates of oligosaccharides with co-solvents in ternary systems for the solubilizing approach of triamcinolone.

    PubMed

    de Medeiros, Arthur S A; Zoppi, Ariana; Barbosa, Euzébio G; Oliveira, Jonas I N; Fernandes-Pedrosa, Matheus F; Longhi, Marcela R; da Silva-Júnior, Arnóbio A

    2016-10-20

    A second compound is generally associated with oligosaccharides as a strategy to maximize the solubilizing effect for nonpolar compounds. This study elucidated the role and the mechanism whereby liquid compounds interact in these supramolecular aggregates in the solubilization of triamcinolone. Three different oligosaccharides (beta-cyclodextrin, 2-hydroxipropil-beta-cyclodextrin, and randomly methylated beta-cyclodextrin) and two potent co-solvents (triethanolamine and N-methyl pyrrolidone) were carefully evaluated by using three distinct experimental approaches. Incredibly stable complexes were formed with cyclodextrins (CDs). The structure of the complexes was elucidated by magnetic resonance spectra 2D-ROESY. The interactions of the protons of ring "A" of the drug with H(3) and H(5) protons of the CD cavity observed in the binary complexes remained in both ternary complexes. Unlike the observed ternary associations with triethanolamine, N-methyl pyrrolidone competed with the triamcinolone CD cavity and considerably decreased the stability of the complex and the solubility of the drug. The molecular dynamics (MD) and quantum mechanics:molecular mechanics (QM:MM) calculations supported that triethanolamine stabilized the drug-CD interactions for the conformer identified in the 2D-ROESY experiments, improving the quality and uniformity of the formed complex. The role played by the co-solvent in the ternary complexes depends on its specific ability to interact with the CD cavity in the presence of the drug, which can be predicted in theoretical studies to select the best candidate. PMID:27474653

  11. 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. PMID:11777023

  12. Within-compound associations explain potentiation and failure to overshadow learning based on geometry by discrete landmarks.

    PubMed

    Austen, Joe M; Kosaki, Yutaka; McGregor, Anthony

    2013-07-01

    In three experiments, rats were trained to locate a submerged platform in one of the base corners of a triangular arena above each of which was suspended one of two distinctive landmarks. In Experiment 1, it was established that these landmarks differed in their salience by the differential control they gained over behavior after training in compound with geometric cues. In Experiment 2, it was shown that locating the platform beneath the less salient landmark potentiated learning based on geometry compared with control rats for which landmarks provided ambiguous information about the location of the platform. The presence of the more salient landmark above the platform for another group of animals appeared to have no effect on learning based on geometry. Experiment 3 established that these landmark and geometry cues entered into within-compound associations during compound training. We argue that these within-compound associations can account for the potentiation seen in Experiment 2, as well as previous failures to demonstrate overshadowing of geometric cues. We also suggest that these within-compound associations need not be of different magnitudes, despite the different effects of each of the landmarks on learning based on geometry seen in Experiment 2. Instead, within-compound associations appear to mitigate the overshadowing effects that traditional theories of associative learning would predict.

  13. Hydrodesulfurization catalysis by Chevrel phase compounds

    DOEpatents

    McCarty, Kevin F.; Schrader, Glenn L.

    1985-12-24

    A process is disclosed for the hydrodesulfurization of sulfur-containing hydrocarbon fuel with reduced ternary molybdenum sulfides, known as Chevrel phase compounds. Chevrel phase compounds of the general composition M.sub.x Mo.sub.6 S.sub.8, with M being Ho, Pb, Sn, Ag, In, Cu, Fe, Ni, or Co, were found to have hydrodesulfurization activities comparable to model unpromoted and cobalt-promoted MoS.sub.2 catalysts. The most active catalysts were the "large" cation compounds (Ho, Pb, Sn), and the least active catalysts were the "small" cation compounds (Cu, Fe, Ni, Co.).

  14. Hydrodesulfurization catalyst by Chevrel phase compounds

    DOEpatents

    McCarty, K.F.; Schrader, G.L.

    1985-05-20

    A process is disclosed for the hydrodesulfurization of sulfur-containing hydrocarbon fuel with reduced ternary molybdenum sulfides, known as Chevrel phase compounds. Chevrel phase compounds of the general composition M/sub x/Mo/sub 6/S/sub 8/, with M being Ho, Pb, Sn, Ag, In, Cu, Fe, Ni, or Co, were found to have hydrodesulfurization activities comparable to model unpromoted and cobalt-promoted MoS/sub 2/ catalysts. The most active catalysts were the ''large'' cation compounds (Ho, Pb, Sn), and the least active catalysts were the ''small'' cation compounds (Cu, Fe, Ni, Co.).

  15. Polymer optical fiber compound parabolic concentrator tip for enhanced coupling efficiency for fluorescence based glucose sensors

    PubMed Central

    Hassan, Hafeez Ul; Nielsen, Kristian; Aasmul, Soren; Bang, Ole

    2015-01-01

    We demonstrate that the light excitation and capturing efficiency of fluorescence based fiber-optical sensors can be significantly increased by using a CPC (Compound Parabolic Concentrator) tip instead of the standard plane-cut tip. We use Zemax modelling to find the optimum CPC tip profile and fiber length of a polymer optical fiber diabetes sensor for continuous monitoring of glucose levels. We experimentally verify the improved performance of the CPC tipped sensor and the predicted production tolerances. Due to physical size requirements when the sensor has to be inserted into the body a non-optimal fiber length of 35 mm is chosen. For this length an average improvement in efficiency of a factor of 1.7 is experimentally demonstrated and critically compared to the predicted ideal factor of 3 in terms of parameters that should be improved through production optimization. PMID:26713213

  16. The role of a dielectric medium in a smectogenic Schiff base compound: A computational analysis

    SciTech Connect

    Ojha, D. P.

    2006-12-15

    A computational analysis of ordering in a smectogenic Schiff base compound, N-(4-n-heptyloxybenzylidine)-4-hexylaniline, has been carried out with the help of quantum mechanics and computer simulation. The complete neglect differential overlap (CNDO/2) method has been employed to compute the net atomic-charge and atomic dipole moment at each atomic center. The modified Rayleigh-Schroedinger perturbation theory with the multicentered-multipole expansion method has been employed to evaluate long-range intermolecular interactions, while a '6-exp' potential function has been assumed for short-range interactions. The interaction-energy values obtained through these computations were used to calculate the probability of each configuration in a dielectric medium at the phase-transition temperature (353 K). An attempt has been made to develop a new model of a smectogen in a dielectric medium. The present investigation provides theoretical support to the experimental observations.

  17. NMR structural study of the prototropic equilibrium in solution of Schiff bases as model compounds.

    PubMed

    Ortegón-Reyna, David; Garcías-Morales, Cesar; Padilla-Martínez, Itzia; García-Báez, Efren; Aríza-Castolo, Armando; Peraza-Campos, Ana; Martínez-Martínez, Francisco

    2013-12-31

    An NMR titration method has been used to simultaneously measure the acid dissociation constant (pKa) and the intramolecular NHO prototropic constant ΔKNHO on a set of Schiff bases. The model compounds were synthesized from benzylamine and substituted ortho-hydroxyaldehydes, appropriately substituted with electron-donating and electron-withdrawing groups to modulate the acidity of the intramolecular NHO hydrogen bond. The structure in solution was established by 1H-, 13C- and 15N-NMR spectroscopy. The physicochemical parameters of the intramolecular NHO hydrogen bond (pKa, ΔKNHO and ΔΔG°) were obtained from 1H-NMR titration data and pH measurements. The Henderson-Hasselbalch data analysis indicated that the systems are weakly acidic, and the predominant NHO equilibrium was established using Polster-Lachmann δ-diagram analysis and Perrin model data linearization.

  18. Superconductivity in Fe-Based Compound EuAFe4As4 (A = Rb and Cs)

    NASA Astrophysics Data System (ADS)

    Kawashima, Kenji; Kinjo, Tatsuya; Nishio, Taichiro; Ishida, Shigeyuki; Fujihisa, Hiroshi; Gotoh, Yoshito; Kihou, Kunihiro; Eisaki, Hiroshi; Yoshida, Yoshiyuki; Iyo, Akira

    2016-06-01

    We report the discovery of a novel Fe-based superconductor EuAFe4As4 (A = Rb, Cs) and describe its superconducting properties. EuAFe4As4 has a tetragonal unit cell with a P4/mmm (No. 123) space group, indicating that this material is an 1144-type compound. The magnetic susceptibility and electrical resistivity indicate superconducting transitions at approximately 36 and 35 K for EuRbFe4As4 and EuCsFe4As4, respectively. Moreover, an anomalous magnetic transition appears at approximately 15 K, suggesting the coexistence of superconductivity and a magnetic ordered state formed by the Eu2+ ions. The determined upper critical magnetic fields and coherence lengths are approximately 920 kOe and 1.8 nm for EuRbFe4As4 and 875 kOe and 1.9 nm for EuCsFe4As4, respectively.

  19. Polymer optical fiber compound parabolic concentrator tip for enhanced coupling efficiency for fluorescence based glucose sensors.

    PubMed

    Hassan, Hafeez Ul; Nielsen, Kristian; Aasmul, Soren; Bang, Ole

    2015-12-01

    We demonstrate that the light excitation and capturing efficiency of fluorescence based fiber-optical sensors can be significantly increased by using a CPC (Compound Parabolic Concentrator) tip instead of the standard plane-cut tip. We use Zemax modelling to find the optimum CPC tip profile and fiber length of a polymer optical fiber diabetes sensor for continuous monitoring of glucose levels. We experimentally verify the improved performance of the CPC tipped sensor and the predicted production tolerances. Due to physical size requirements when the sensor has to be inserted into the body a non-optimal fiber length of 35 mm is chosen. For this length an average improvement in efficiency of a factor of 1.7 is experimentally demonstrated and critically compared to the predicted ideal factor of 3 in terms of parameters that should be improved through production optimization.

  20. Simultaneous photoacoustic detection of multiple compounds based on orthogonal functions stimulation

    NASA Astrophysics Data System (ADS)

    Starecki, T.

    2008-01-01

    The paper presents a concept of photoacoustic measurements based on use of two different light wavelengths which intensities are modulated with sine waves of the same frequency but with phase difference of 90 degrees. Resultant photoacoustic signal is of the same frequency, but its amplitude and phase depends on the absorption at both wavelengths. Taking into consideration that sine and cosine are orthogonal functions, and having measured amplitude of the photoacoustic signal and its phase referred to the phase of the stimulating light modulation, it is possible to retrieve both components corresponding to sine and cosine modulation. As a result, the method can be applied to simultaneous detection of two compounds. An important advantage of the method is that it can be comfortably used with high Q-factor cells.

  1. Crystal structure of a new hybrid compound based on an iodido-plumbate(II) anionic motif.

    PubMed

    Mokhnache, Oualid; Boughzala, Habib

    2016-01-01

    Crystals of the one-dimensional organic-inorganic lead iodide-based compound catena-poly[bis-(piperazine-1,4-diium) [[tetra-iodido-plumbate(II)]-μ-iodido] iodide monohydrate], (C4N2H12)2[PbI5]I·H2O, were obtained by slow evaporation at room temperature of a solution containing lead iodide and piperazine in a 1:2 molar ratio. Inorganic lead iodide chains, organic (C4N2H12)(2+) cations, water mol-ecules of crystallization and isolated I(-) anions are connected through N-H⋯·I, N-H⋯OW and OW-H⋯I hydrogen-bond inter-actions. Zigzag chains of corner-sharing [PbI6](4-) octa-hedra with composition [PbI4/1I2/2](3-) running parallel to the a axis are present in the structure packing.

  2. Polymer optical fiber compound parabolic concentrator tip for enhanced coupling efficiency for fluorescence based glucose sensors.

    PubMed

    Hassan, Hafeez Ul; Nielsen, Kristian; Aasmul, Soren; Bang, Ole

    2015-12-01

    We demonstrate that the light excitation and capturing efficiency of fluorescence based fiber-optical sensors can be significantly increased by using a CPC (Compound Parabolic Concentrator) tip instead of the standard plane-cut tip. We use Zemax modelling to find the optimum CPC tip profile and fiber length of a polymer optical fiber diabetes sensor for continuous monitoring of glucose levels. We experimentally verify the improved performance of the CPC tipped sensor and the predicted production tolerances. Due to physical size requirements when the sensor has to be inserted into the body a non-optimal fiber length of 35 mm is chosen. For this length an average improvement in efficiency of a factor of 1.7 is experimentally demonstrated and critically compared to the predicted ideal factor of 3 in terms of parameters that should be improved through production optimization. PMID:26713213

  3. Separation of ethanol/water azeotrope using compound starch-based adsorbents.

    PubMed

    Wang, Yanhong; Gong, Chunmei; Sun, Jinsheng; Gao, Hong; Zheng, Shuai; Xu, Shimin

    2010-08-01

    Comparing breakthrough cures of five starch-based materials experimentally prepared for ethanol dehydration, a compound adsorptive agent ZSG-1 was formulated with high adsorption capacity, low energy and material cost. The selective water adsorption was conducted in a fixed-bed absorber packed with ZSG-1 to find the optimum conditions yielding 99.7 wt% anhydrous ethanol with high efficiency. The adsorption kinetics is well described by Bohart-Adams equation. The adsorption heat, Delta H(abs), was calculated to be -3.16 x 10(4)J mol(-1) from retention data by inverse gas chromatography. Results suggested that water entrapment in ZSG-1 is a exothermic and physisorption process. Also, ZSG-1 is recyclable for on-site multiple-use and then adapt for upstream fermentation process after saturation, avoiding pollution through disposal.

  4. Preparation of lignosulfonate-acrylamide-chitosan ternary graft copolymer and its flocculation performance.

    PubMed

    He, Kunpeng; Lou, Tao; Wang, Xuejun; Zhao, Wenhua

    2015-11-01

    As flocculant plays an important role in wastewater treatment, searching for high efficient and cost-effective flocculants has always become the challenge in chemical industry. In the current work, lignosulfonate-acrylamide-chitosan ternary copolymer was designed and prepared as a new kind of flocculant. The elemental analysis and structure characterization of FTIR and XRD showed that acrylamide successfully grafted onto the two natural polymers and amorphous macromolecules were formed. The natural polymers-based flocculant was water soluble and pH independent. As it had multiple functional groups from the raw materials, the amphoteric flocculant showed high color removal efficiency to anionic (acid blue 113, >95%), neutral (reactive black 5, >95%) and cationic dyes (methyl orange, >50%) in a wide range of flocculant dosage and pH windows. The ternary flocculant, based on lignosulfonate, chitosan, and acrylamide, might be a promising material in practical applications from the perspective of cost, source and performance.

  5. Nucleation and interfacial adsorption in ternary systems.

    PubMed

    Philippe, T

    2015-03-01

    Nucleation is studied in incompressible ternary fluids by examining the topology of the overall landscape of the energy surface. Minimum free energy paths for nucleation (MFEPs) of a single nucleus in an infinite matrix are computed with the string method in the framework of the continuum theory of nucleation for the regular solution. Properties of the critical nucleus are compared with the predictions of the classical nucleation theory. MFEPs are found to exhibit complex nucleation pathways with non-monotonic variations of compositions in the interfacial region, specifically adsorption of a component. In the symmetric regular solution, the minority component is found to segregate at the interface during nucleation with a concomitant depletion of the nucleus core, resulting in unpredicted partition of the non-selective component. Despite increasing the gradient energy, such inhomogeneity in composition is shown to lower the nucleation barrier. PMID:25747088

  6. Ternary metal nitrides by the urea route

    SciTech Connect

    Gomathi, A. . E-mail: gomathi@jncasr.ac.in

    2007-05-03

    Interstitial molybdenum ternary nitrides, M {sub n}Mo{sub 3}N (M = Fe and Co, n = 3; M = Ni, n = 2), can be obtained by heating the molybdate precursors, FeMoO{sub 4}, CoMoO{sub 4} and NiMoO{sub 4} with urea in the 1:12 molar ratio in the 900-1000 deg. C range. Fe{sub 3}Mo{sub 3}N and Co{sub 3}Mo{sub 3}N are obtained in pure form. The nickel nitride has the composition Ni{sub 2}Mo{sub 3}N and therefore is in admixture with nickel. All the nitrides have been characterized by various physical methods.

  7. Facile Synthesis of Ternary Boron Carbonitride Nanotubes

    PubMed Central

    2009-01-01

    In this study, a novel and facile approach for the synthesis of ternary boron carbonitride (B–C–N) nanotubes was reported. Growth occurred by heating simple starting materials of boron powder, zinc oxide powder, and ethanol absolute at 1150 °C under a mixture gas flow of nitrogen and hydrogen. As substrate, commercial stainless steel foil with a typical thickness of 0.05 mm played an additional role of catalyst during the growth of nanotubes. The nanotubes were characterized by SEM, TEM, EDX, and EELS. The results indicate that the synthesized B–C–N nanotubes exhibit a bamboo-like morphology and B, C, and N elements are homogeneously distributed in the nanotubes. A catalyzed vapor–liquid–solid (VLS) mechanism was proposed for the growth of the nanotubes. PMID:20596377

  8. Preferential Solvation in Binary and Ternary Mixtures.

    PubMed

    Pallewela, Gayani N; Smith, Paul E

    2015-12-24

    Preferential solvation has become a useful tool to help characterize and understand the properties of liquid mixtures. Here, we provide a new quantitative measure of preferential solvation in binary and ternary mixtures that uses Kirkwood-Buff integrals as input, but differs from traditional measures. The advantages of the new measure are highlighted and compared with established literature approaches. Molecular dynamics simulations are performed to further investigate the nature of binary mixtures, as described by the new and existing measures of preferential solvation. It is shown that the new measure of preferential solvation is rigorous, has a simple physical interpretation, can be easily related to the underlying thermodynamic properties of the mixture, and naturally leads to zero values for ideal mixtures.

  9. Compositional Analysis of Ternary and Binary Chemical Mixtures by Surface-Enhanced Raman Scattering at Trace Levels.

    PubMed

    Hou, Mengjing; Huang, Yu; Ma, Lingwei; Zhang, Zhengjun

    2015-12-01

    Surface-enhanced Raman scattering has been proven a powerful means in the fast detection and recognition of chemicals at trace levels, while quantitative analysis especially the compositional analysis of trace chemical mixtures remains a challenge. We report here a "triangle-rule" based on the principal component analysis (PCA) of surface-enhanced Raman scattering spectra, to calculate the composition of individual component of ternary chemical mixtures at trace levels, which can be simplified into the "balance-rule" for binary mixtures. We demonstrated the validity of the triangle-rule and balance-rule in estimating the composition of ternary and binary mixtures of methyl orange, methylene blue, and crystal violet with different molecular structures, and the validity for ternary and binary mixtures of three isomers of monochlorobiphenyl with very similar molecular structures. This idea might be also applicable to mixtures of more components at the trace levels.

  10. Pb-free Sn-Ag-Cu ternary eutectic solder

    DOEpatents

    Anderson, Iver E.; Yost, Frederick G.; Smith, John F.; Miller, Chad M.; Terpstra, Robert L.

    1996-06-18

    A Pb-free solder includes a ternary eutectic composition consisting essentially of about 93.6 weight % Sn-about 4.7 weight % Ag-about 1.7 weight % Cu having a eutectic melting temperature of about 217.degree. C. and variants of the ternary composition wherein the relative concentrations of Sn, Ag, and Cu deviate from the ternary eutectic composition to provide a controlled melting temperature range (liquid-solid "mushy" zone) relative to the eutectic melting temperature (e.g. up to 15.degree. C. above the eutectic melting temperature).

  11. Pb-free Sn-Ag-Cu ternary eutectic solder

    DOEpatents

    Anderson, I.E.; Yost, F.G.; Smith, J.F.; Miller, C.M.; Terpstra, R.L.

    1996-06-18

    A Pb-free solder includes a ternary eutectic composition consisting essentially of about 93.6 weight % Sn-about 4.7 weight % Ag-about 1.7 weight % Cu having a eutectic melting temperature of about 217 C and variants of the ternary composition wherein the relative concentrations of Sn, Ag, and Cu deviate from the ternary eutectic composition to provide a controlled melting temperature range (liquid-solid ``mushy`` zone) relative to the eutectic melting temperature (e.g. up to 15 C above the eutectic melting temperature). 5 figs.

  12. A general, cryogenically-based analytical technique for the determination of trace quantities of volatile organic compounds in the atmosphere

    NASA Technical Reports Server (NTRS)

    Coleman, R. A.; Cofer, W. R., III; Edahl, R. A., Jr.

    1985-01-01

    An analytical technique for the determination of trace (sub-ppbv) quantities of volatile organic compounds in air was developed. A liquid nitrogen-cooled trap operated at reduced pressures in series with a Dupont Nafion-based drying tube and a gas chromatograph was utilized. The technique is capable of analyzing a variety of organic compounds, from simple alkanes to alcohols, while offering a high level of precision, peak sharpness, and sensitivity.

  13. A high-throughput screen for aggregation-based inhibition in a large compound library.

    PubMed

    Feng, Brian Y; Simeonov, Anton; Jadhav, Ajit; Babaoglu, Kerim; Inglese, James; Shoichet, Brian K; Austin, Christopher P

    2007-05-17

    High-throughput screening (HTS) is the primary technique for new lead identification in drug discovery and chemical biology. Unfortunately, it is susceptible to false-positive hits. One common mechanism for such false-positives is the congregation of organic molecules into colloidal aggregates, which nonspecifically inhibit enzymes. To both evaluate the feasibility of large-scale identification of aggregate-based inhibition and quantify its prevalence among screening hits, we tested 70,563 molecules from the National Institutes of Health Chemical Genomics Center (NCGC) library for detergent-sensitive inhibition. Each molecule was screened in at least seven concentrations, such that dose-response curves were obtained for all molecules in the library. There were 1274 inhibitors identified in total, of which 1204 were unambiguously detergent-sensitive. We identified these as aggregate-based inhibitors. Thirty-one library molecules were independently purchased and retested in secondary low-throughput experiments; 29 of these were confirmed as either aggregators or nonaggregators, as appropriate. Finally, with the dose-response information collected for every compound, we could examine the correlation between aggregate-based inhibition and steep dose-response curves. Three key results emerge from this study: first, detergent-dependent identification of aggregate-based inhibition is feasible on the large scale. Second, 95% of the actives obtained in this screen are aggregate-based inhibitors. Third, aggregate-based inhibition is correlated with steep dose-response curves, although not absolutely. The results of this screen are being released publicly via the PubChem database.

  14. Modeling of the Site Preference in Ternary B2-Ordered Ni-Al-Fe Alloys

    NASA Technical Reports Server (NTRS)

    Bozzolo, Guillermo H.; Khalil, Joseph; Noebe, Ronald D.

    2002-01-01

    The underlying equilibrium structure, site substitution behavior, and lattice parameter of ternary Ni-Fe-Al alloys are determined via Monte Carlo-Metropolis computer simulations and analytical calculations using the BFS method for alloys for the energetics. As a result of the theoretical calculations presented, a simple approach based on the energetics of small atomic clusters is introduced to explain the observed site preference schemes.

  15. Self-assembled ternary complexes of neutral liposomes, deoxyribonucleic acid, and bivalent metal cations. Promising vectors for gene transfer?

    NASA Astrophysics Data System (ADS)

    Bruni, P.; Pisani, M.; Amici, A.; Marchini, C.; Montani, M.; Francescangeli, O.

    2006-02-01

    By means of synchrotron x-ray diffraction we demonstrate the self-assembled formation of the neutral ternary dioleoyl-phosphatidylcholine-deoxyribonucleic acid (plasmid)-Me2+ (Me=Ca and Mn) complexes in the liquid-crystalline Lα phase. We also report an attempt of an in vitro transfection on mouse fibroplast NIH 3T3 cell lines, which shows the capability of these complexes to transfect DNA. Based on the reported results, efficient encapsulation of DNA plasmids in these ternary neutral complexes may represent an important alternative to current systemic gene approaches.

  16. A novel schiff base zinc coordination compound inhibits proliferation and induces apoptosis of human osteosarcoma cells.

    PubMed

    Yan, Ming; Pang, Li; Ma, Tan-tan; Zhao, Cheng-liang; Zhang, Nan; Yu, Bing-xin; Xia, Yan

    2015-10-01

    Various kinds of schiff base metal complexes have been proven to induce apoptosis of tumor cells. However, it remains largely unknown whether schiff base zinc complexes induce apoptosis in human cancer cells. Here, we synthesized a novel schiff base zinc coordination compound (SBZCC) and investigated its effects on the growth, proliferation and apoptosis of human osteosarcoma MG-63 cells. A novel SBZCC was synthesized by chemical processes and used to treat MG-63 cells. The cell viability was determined by CCK-8 assay. The cell cycle progression, mitochondrial membrane potential and apoptotic cells were analyzed by flow cytometry. The apoptosis-related proteins levels were determined by immunoblotting. Treatment of MG-63 cells with SBZCC resulted in inhibition of cell proliferation and cell cycle arrest at G1 phase. Moreover, SBZCC significantly reduced the mitochondrial membrane potential and induced apoptosis, accompanied with increased Bax/Bcl-2 and FlasL/Fas expression as well as caspase-3/8/9 cleavage. Our results demonstrated that the synthesized novel SBZCC could inhibit the proliferation and induce apoptosis of MG-63 cells via activating both the mitochondrial and cell death receptor apoptosis pathways, suggesting that SBZCC is a promising agent for the development as anticancer drugs.

  17. Enantioseparations of primary amino compounds by high-performance liquid chromatography using chiral crown ether-based chiral stationary phase.

    PubMed

    Hyun, Myung Ho

    2013-01-01

    Liquid chromatographic resolution of racemic compounds containing a primary amino group has been known to be most successful when chiral crown ether-based chiral stationary phases (CSPs) are used. Among various crown ether-based CSPs, the stationary phase based on (+)-(18-crown-6)-2,3,11,12-tetracarboxylic acid covalently bonded to silica gel has been successfully applied in the resolution of various racemic compounds containing primary amino groups. In this chapter, the preparation of the CSP based on (+)-(18-crown-6)-2,3,11,12-tetracarboxylic acid covalently bonded to silica gel and examples for the application to the enantioseparation of racemic compounds including α-amino acids, cyclic amines, amino alcohols, and chiral drugs are described.

  18. Enantioseparations of primary amino compounds by high-performance liquid chromatography using chiral crown ether-based chiral stationary phase.

    PubMed

    Hyun, Myung Ho

    2013-01-01

    Liquid chromatographic resolution of racemic compounds containing a primary amino group has been known to be most successful when chiral crown ether-based chiral stationary phases (CSPs) are used. Among various crown ether-based CSPs, the stationary phase based on (+)-(18-crown-6)-2,3,11,12-tetracarboxylic acid covalently bonded to silica gel has been successfully applied in the resolution of various racemic compounds containing primary amino groups. In this chapter, the preparation of the CSP based on (+)-(18-crown-6)-2,3,11,12-tetracarboxylic acid covalently bonded to silica gel and examples for the application to the enantioseparation of racemic compounds including α-amino acids, cyclic amines, amino alcohols, and chiral drugs are described. PMID:23283776

  19. Solution-based colloidal synthesis of hybrid P3HT: Ternary CuInSe2 nanocomposites using a novel combination of capping agents for low-cost photovoltaics

    NASA Astrophysics Data System (ADS)

    Sharma, Shailesh Narain; Chawla, Parul; Akanksha; Srivastava, A. K.

    2016-06-01

    In this work, ternary CuInSe2 (CISe) chalcopyrite nanocrystallites efficiently passivated by a novel combination of capping agents viz: aniline and 1-octadecene during chemical route synthesis were dispersed in conducting polymer matrix poly(3-hexylthiophene) (P3HT). By varying the composition and concentration of the ligands, the properties of the resulting CISe nanocrystallites and its corresponding polymer nanocomposites thus could be tailored. The structural, morphological and optical studies accomplished by various complimentary techniques viz. Transmission Electron Microscopy (TEM), Contact angle, Photoluminescence (PL) and Raman have enabled us to compare the different hybrid organic (polymer)-inorganic nanocomposites. On the basis of aniline-octadecene equilibrium phase diagram, the polydispersity of the CISe nanocrystals could be tuned by using controlled variations in the reaction conditions of nucleation and growth such as composition of the solvent and temperature. To the best of author's knowledge, the beneficial effects of both the capping agents; aniline and octadecene contributing well in tandem in the development of large-sized (100-125 nm) high quality, sterically- and photo-oxidative stable polycrystalline CISe and its corresponding polymer (P3HT):CISe composites with enhanced charge transfer efficiency has been reported for the first time. The low-cost synthesis and ease of preparation renders this method of great potential for its possible application in low-cost hybrid organic-inorganic photovoltaics. The figure shows the Temperature vs Mole fraction graph of two different phases (aniline and 1-octadecene) in equilibrium.

  20. Structures of potent anticancer compounds bound to tubulin.

    PubMed

    McNamara, Dan E; Senese, Silvia; Yeates, Todd O; Torres, Jorge Z

    2015-07-01

    Small molecules that bind to tubulin exert powerful effects on cell division and apoptosis (programmed cell death). Cell-based high-throughput screening combined with chemo/bioinformatic and biochemical analyses recently revealed a novel compound MI-181 as a potent mitotic inhibitor with heightened activity towards melanomas. MI-181 causes tubulin depolymerization, activates the spindle assembly checkpoint arresting cells in mitosis, and induces apoptotic cell death. C2 is an unrelated compound previously shown to have lethal effects on microtubules in tumorigenic cell lines. We report 2.60 Å and 3.75 Å resolution structures of MI-181 and C2, respectively, bound to a ternary complex of αβ-tubulin, the tubulin-binding protein stathmin, and tubulin tyrosine ligase. In the first of these structures, our crystallographic results reveal a unique binding mode for MI-181 extending unusually deep into the well-studied colchicine-binding site on β-tubulin. In the second structure the C2 compound occupies the colchicine-binding site on β-tubulin with two chemical moieties recapitulating contacts made by colchicine, in combination with another system of atomic contacts. These insights reveal the source of the observed effects of MI-181 and C2 on microtubules, mitosis, and cultured cancer cell lines. The structural details of the interaction between tubulin and the described compounds may guide the development of improved derivative compounds as therapeutic candidates or molecular probes to study cancer cell division.